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

C28H33F3N4O3S2 — CID 118009500

IUPAC(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2nc(C3CC(F)(F)C3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
InChIInChI=1S/C28H33F3N4O3S2/c29-19-3-6-21(22(13-19)25(36)34-27(16-32)7-8-27)23-24(39-26(33-23)18-14-28(30,31)15-18)17-1-4-20(5-2-17)35-9-11-40(37,38)12-10-35/h1-2,4-5,18-19,21-22,37-38H,3,6-15H2,(H,34,36)/t19-,21+,22+/m0/s1
InChIKeyLVBBAYKMDJBPFS-KSEOMHKRSA-N
MW594.73 g/mol
LogP6.29
Rot. Bonds6

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

(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 118009500) has the molecular formula C28H33F3N4O3S2 and a molecular weight of 594.73 g/mol. Its IUPAC name is (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
PubChem CID118009500
Molecular FormulaC28H33F3N4O3S2
Molecular Weight594.73 g/mol
Exact Mass594.19
IUPAC Name(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2nc(C3CC(F)(F)C3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
InChIInChI=1S/C28H33F3N4O3S2/c29-19-3-6-21(22(13-19)25(36)34-27(16-32)7-8-27)23-24(39-26(33-23)18-14-28(30,31)15-18)17-1-4-20(5-2-17)35-9-11-40(37,38)12-10-35/h1-2,4-5,18-19,21-22,37-38H,3,6-15H2,(H,34,36)/t19-,21+,22+/m0/s1
InChIKeyLVBBAYKMDJBPFS-KSEOMHKRSA-N
XLogP6.29
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-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-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 118009500) is (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2nc(C3CC(F)(F)C3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1.
What is the InChIKey of (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The InChIKey is LVBBAYKMDJBPFS-KSEOMHKRSA-N. The full InChI is InChI=1S/C28H33F3N4O3S2/c29-19-3-6-21(22(13-19)25(36)34-27(16-32)7-8-27)23-24(39-26(33-23)18-14-28(30,31)15-18)17-1-4-20(5-2-17)35-9-11-40(37,38)12-10-35/h1-2,4-5,18-19,21-22,37-38H,3,6-15H2,(H,34,36)/t19-,21+,22+/m0/s1.
What are the key properties of (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 594.73 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118009500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).