N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C50H60N14O10S4 — CID 169251269

IUPACN-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCOC[C@H]3CC3CC3S(=O)(=O)Nc3ccnc([C@@H](CN4CCOC[C@H]4C)NC(=O)c4ncc(-c5cncc(OCC)n5)s4)c3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C50H60N14O10S4/c1-4-73-45-24-51-20-38(57-45)42-22-55-49(75-42)47(65)59-40(26-63-12-14-71-28-30(63)3)36-19-33(9-11-53-36)62-78(69,70)44-17-31(44)16-34-29-72-15-13-64(34)27-41(37-18-32(8-10-54-37)61-77(67,68)35-6-7-35)60-48(66)50-56-23-43(76-50)39-21-52-25-46(58-39)74-5-2/h8-11,18-25,30-31,34-35,40-41,44H,4-7,12-17,26-29H2,1-3H3,(H,53,62)(H,54,61)(H,59,65)(H,60,66)/t30-,31?,34-,40-,41+,44?/m1/s1
InChIKeyJOGBIUDQTROWCW-XQOGJXPMSA-N
MW1145.39 g/mol
LogP4.59
Rot. Bonds24

About N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251269) has the molecular formula C50H60N14O10S4 and a molecular weight of 1145.39 g/mol. Its IUPAC name is N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID169251269
Molecular FormulaC50H60N14O10S4
Molecular Weight1145.39 g/mol
Exact Mass1144.35
IUPAC NameN-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCOC[C@H]3CC3CC3S(=O)(=O)Nc3ccnc([C@@H](CN4CCOC[C@H]4C)NC(=O)c4ncc(-c5cncc(OCC)n5)s4)c3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C50H60N14O10S4/c1-4-73-45-24-51-20-38(57-45)42-22-55-49(75-42)47(65)59-40(26-63-12-14-71-28-30(63)3)36-19-33(9-11-53-36)62-78(69,70)44-17-31(44)16-34-29-72-15-13-64(34)27-41(37-18-32(8-10-54-37)61-77(67,68)35-6-7-35)60-48(66)50-56-23-43(76-50)39-21-52-25-46(58-39)74-5-2/h8-11,18-25,30-31,34-35,40-41,44H,4-7,12-17,26-29H2,1-3H3,(H,53,62)(H,54,61)(H,59,65)(H,60,66)/t30-,31?,34-,40-,41+,44?/m1/s1
InChIKeyJOGBIUDQTROWCW-XQOGJXPMSA-N
XLogP4.59
TPSA297.06 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.39
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251269) is N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCOC[C@H]3CC3CC3S(=O)(=O)Nc3ccnc([C@@H](CN4CCOC[C@H]4C)NC(=O)c4ncc(-c5cncc(OCC)n5)s4)c3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.
What is the InChIKey of N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is JOGBIUDQTROWCW-XQOGJXPMSA-N. The full InChI is InChI=1S/C50H60N14O10S4/c1-4-73-45-24-51-20-38(57-45)42-22-55-49(75-42)47(65)59-40(26-63-12-14-71-28-30(63)3)36-19-33(9-11-53-36)62-78(69,70)44-17-31(44)16-34-29-72-15-13-64(34)27-41(37-18-32(8-10-54-37)61-77(67,68)35-6-7-35)60-48(66)50-56-23-43(76-50)39-21-52-25-46(58-39)74-5-2/h8-11,18-25,30-31,34-35,40-41,44H,4-7,12-17,26-29H2,1-3H3,(H,53,62)(H,54,61)(H,59,65)(H,60,66)/t30-,31?,34-,40-,41+,44?/m1/s1.
What are the key properties of N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 1145.39 g/mol, XLogP of 4.59, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[[2-[[(3R)-4-[(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]morpholin-3-yl]methyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(3R)-3-methylmorpholin-4-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).