N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C27H33N7O5S2 — CID 169251541

IUPACN-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](CN3CC[C@@]4(CCOC4)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C27H33N7O5S2/c1-2-39-24-14-28-12-21(31-24)23-13-30-26(40-23)25(35)32-22(15-34-9-6-27(16-34)7-10-38-17-27)20-11-18(5-8-29-20)33-41(36,37)19-3-4-19/h5,8,11-14,19,22H,2-4,6-7,9-10,15-17H2,1H3,(H,29,33)(H,32,35)/t22-,27-/m1/s1
InChIKeyYLHNPZBSLMSVHR-AJTFRIOCSA-N
MW599.74 g/mol
LogP2.88
Rot. Bonds11

About N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251541) has the molecular formula C27H33N7O5S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID169251541
Molecular FormulaC27H33N7O5S2
Molecular Weight599.74 g/mol
Exact Mass599.20
IUPAC NameN-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](CN3CC[C@@]4(CCOC4)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C27H33N7O5S2/c1-2-39-24-14-28-12-21(31-24)23-13-30-26(40-23)25(35)32-22(15-34-9-6-27(16-34)7-10-38-17-27)20-11-18(5-8-29-20)33-41(36,37)19-3-4-19/h5,8,11-14,19,22H,2-4,6-7,9-10,15-17H2,1H3,(H,29,33)(H,32,35)/t22-,27-/m1/s1
InChIKeyYLHNPZBSLMSVHR-AJTFRIOCSA-N
XLogP2.88
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251541) is N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](CN3CC[C@@]4(CCOC4)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.
What is the InChIKey of N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is YLHNPZBSLMSVHR-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H33N7O5S2/c1-2-39-24-14-28-12-21(31-24)23-13-30-26(40-23)25(35)32-22(15-34-9-6-27(16-34)7-10-38-17-27)20-11-18(5-8-29-20)33-41(36,37)19-3-4-19/h5,8,11-14,19,22H,2-4,6-7,9-10,15-17H2,1H3,(H,29,33)(H,32,35)/t22-,27-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 599.74 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).