(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

C29H31F2N5O3S2 — CID 118008928

IUPAC(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2nc(-c3cncc(F)c3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
InChIInChI=1S/C29H31F2N5O3S2/c30-20-3-6-23(24(14-20)27(37)35-29(17-32)7-8-29)25-26(40-28(34-25)19-13-21(31)16-33-15-19)18-1-4-22(5-2-18)36-9-11-41(38,39)12-10-36/h1-2,4-5,13,15-16,20,23-24,38-39H,3,6-12,14H2,(H,35,37)/t20-,23+,24+/m0/s1
InChIKeyLNBJNUBLQGWGQE-TUACAJSNSA-N
MW599.73 g/mol
LogP5.98
Rot. Bonds6

About (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 118008928) has the molecular formula C29H31F2N5O3S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
PubChem CID118008928
Molecular FormulaC29H31F2N5O3S2
Molecular Weight599.73 g/mol
Exact Mass599.18
IUPAC Name(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2nc(-c3cncc(F)c3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
InChIInChI=1S/C29H31F2N5O3S2/c30-20-3-6-23(24(14-20)27(37)35-29(17-32)7-8-29)25-26(40-28(34-25)19-13-21(31)16-33-15-19)18-1-4-22(5-2-18)36-9-11-41(38,39)12-10-36/h1-2,4-5,13,15-16,20,23-24,38-39H,3,6-12,14H2,(H,35,37)/t20-,23+,24+/m0/s1
InChIKeyLNBJNUBLQGWGQE-TUACAJSNSA-N
XLogP5.98
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 118008928) is (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2nc(-c3cncc(F)c3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1.
What is the InChIKey of (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The InChIKey is LNBJNUBLQGWGQE-TUACAJSNSA-N. The full InChI is InChI=1S/C29H31F2N5O3S2/c30-20-3-6-23(24(14-20)27(37)35-29(17-32)7-8-29)25-26(40-28(34-25)19-13-21(31)16-33-15-19)18-1-4-22(5-2-18)36-9-11-41(38,39)12-10-36/h1-2,4-5,13,15-16,20,23-24,38-39H,3,6-12,14H2,(H,35,37)/t20-,23+,24+/m0/s1.
What are the key properties of (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118008928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).