(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide

C30H30ClN5O3S2 — CID 118008914

IUPAC(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C[C@H]2c2nc(-c3cncc(Cl)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H30ClN5O3S2/c31-22-12-21(15-33-16-22)29-34-26(24-13-19-11-20(19)14-25(24)28(37)35-30(17-32)5-6-30)27(40-29)18-1-3-23(4-2-18)36-7-9-41(38,39)10-8-36/h1-4,12,15-16,19-20,24-25H,5-11,13-14H2,(H,35,37)/t19-,20+,24+,25+/m0/s1
InChIKeyCELAGYYIUKFWFT-MFVTWZDWSA-N
MW608.19 g/mol
LogP5.06
Rot. Bonds6

About (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide

(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 118008914) has the molecular formula C30H30ClN5O3S2 and a molecular weight of 608.19 g/mol. Its IUPAC name is (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide
PubChem CID118008914
Molecular FormulaC30H30ClN5O3S2
Molecular Weight608.19 g/mol
Exact Mass607.15
IUPAC Name(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C[C@H]2c2nc(-c3cncc(Cl)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H30ClN5O3S2/c31-22-12-21(15-33-16-22)29-34-26(24-13-19-11-20(19)14-25(24)28(37)35-30(17-32)5-6-30)27(40-29)18-1-3-23(4-2-18)36-7-9-41(38,39)10-8-36/h1-4,12,15-16,19-20,24-25H,5-11,13-14H2,(H,35,37)/t19-,20+,24+,25+/m0/s1
InChIKeyCELAGYYIUKFWFT-MFVTWZDWSA-N
XLogP5.06
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.19
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide (CID 118008914) is (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C[C@H]2c2nc(-c3cncc(Cl)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is CELAGYYIUKFWFT-MFVTWZDWSA-N. The full InChI is InChI=1S/C30H30ClN5O3S2/c31-22-12-21(15-33-16-22)29-34-26(24-13-19-11-20(19)14-25(24)28(37)35-30(17-32)5-6-30)27(40-29)18-1-3-23(4-2-18)36-7-9-41(38,39)10-8-36/h1-4,12,15-16,19-20,24-25H,5-11,13-14H2,(H,35,37)/t19-,20+,24+,25+/m0/s1.
What are the key properties of (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide?
(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 608.19 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 118008914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).