N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C23H25N5O5S2 — CID 175473974

IUPACN-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](c3cc(S(=O)(=O)C4CC4)ccn3)C3CCOC3)s2)n1
InChIInChI=1S/C23H25N5O5S2/c1-2-33-20-12-24-10-18(27-20)19-11-26-23(34-19)22(29)28-21(14-6-8-32-13-14)17-9-16(5-7-25-17)35(30,31)15-3-4-15/h5,7,9-12,14-15,21H,2-4,6,8,13H2,1H3,(H,28,29)/t14?,21-/m0/s1
InChIKeyBRSVRUCHRJDAOG-YNNZGITBSA-N
MW515.62 g/mol
LogP2.84
Rot. Bonds9

About N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 175473974) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID175473974
Molecular FormulaC23H25N5O5S2
Molecular Weight515.62 g/mol
Exact Mass515.13
IUPAC NameN-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](c3cc(S(=O)(=O)C4CC4)ccn3)C3CCOC3)s2)n1
InChIInChI=1S/C23H25N5O5S2/c1-2-33-20-12-24-10-18(27-20)19-11-26-23(34-19)22(29)28-21(14-6-8-32-13-14)17-9-16(5-7-25-17)35(30,31)15-3-4-15/h5,7,9-12,14-15,21H,2-4,6,8,13H2,1H3,(H,28,29)/t14?,21-/m0/s1
InChIKeyBRSVRUCHRJDAOG-YNNZGITBSA-N
XLogP2.84
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 175473974) is N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](c3cc(S(=O)(=O)C4CC4)ccn3)C3CCOC3)s2)n1.
What is the InChIKey of N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is BRSVRUCHRJDAOG-YNNZGITBSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-2-33-20-12-24-10-18(27-20)19-11-26-23(34-19)22(29)28-21(14-6-8-32-13-14)17-9-16(5-7-25-17)35(30,31)15-3-4-15/h5,7,9-12,14-15,21H,2-4,6,8,13H2,1H3,(H,28,29)/t14?,21-/m0/s1.
What are the key properties of N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 175473974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).