(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

C27H30F4N4O3S2 — CID 118009063

IUPAC(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(C2(C(F)(F)F)CC2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C27H30F4N4O3S2/c1-16(15-32)33-24(36)21-14-18(28)4-7-20(21)22-23(39-25(34-22)26(8-9-26)27(29,30)31)17-2-5-19(6-3-17)35-10-12-40(37,38)13-11-35/h2-3,5-6,16,18,20-21H,4,7-14H2,1H3,(H,33,36)/t16-,18-,20+,21+/m0/s1
InChIKeyHKJVYMXSVIHVAH-XIGKFDRGSA-N
MW598.69 g/mol
LogP4.89
Rot. Bonds6

About (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 118009063) has the molecular formula C27H30F4N4O3S2 and a molecular weight of 598.69 g/mol. Its IUPAC name is (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
PubChem CID118009063
Molecular FormulaC27H30F4N4O3S2
Molecular Weight598.69 g/mol
Exact Mass598.17
IUPAC Name(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(C2(C(F)(F)F)CC2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C27H30F4N4O3S2/c1-16(15-32)33-24(36)21-14-18(28)4-7-20(21)22-23(39-25(34-22)26(8-9-26)27(29,30)31)17-2-5-19(6-3-17)35-10-12-40(37,38)13-11-35/h2-3,5-6,16,18,20-21H,4,7-14H2,1H3,(H,33,36)/t16-,18-,20+,21+/m0/s1
InChIKeyHKJVYMXSVIHVAH-XIGKFDRGSA-N
XLogP4.89
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-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-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 118009063) is (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is C[C@@H](C#N)NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(C2(C(F)(F)F)CC2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The InChIKey is HKJVYMXSVIHVAH-XIGKFDRGSA-N. The full InChI is InChI=1S/C27H30F4N4O3S2/c1-16(15-32)33-24(36)21-14-18(28)4-7-20(21)22-23(39-25(34-22)26(8-9-26)27(29,30)31)17-2-5-19(6-3-17)35-10-12-40(37,38)13-11-35/h2-3,5-6,16,18,20-21H,4,7-14H2,1H3,(H,33,36)/t16-,18-,20+,21+/m0/s1.
What are the key properties of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 598.69 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118009063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).