(3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide

C27H30FN5OS — CID 95091007

IUPAC(3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nc4c(s3)c(C)nn4-c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C27H30FN5OS/c1-16-7-8-20(14-17(16)2)18(3)29-26(34)21-6-5-13-32(15-21)27-30-25-24(35-27)19(4)31-33(25)23-11-9-22(28)10-12-23/h7-12,14,18,21H,5-6,13,15H2,1-4H3,(H,29,34)/t18-,21+/m1/s1
InChIKeyTWJNRDGREZMWDY-NQIIRXRSSA-N
MW491.64 g/mol
LogP5.64
Rot. Bonds5

About (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide

(3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide (PubChem CID 95091007) has the molecular formula C27H30FN5OS and a molecular weight of 491.64 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
PubChem CID95091007
Molecular FormulaC27H30FN5OS
Molecular Weight491.64 g/mol
Exact Mass491.22
IUPAC Name(3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nc4c(s3)c(C)nn4-c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C27H30FN5OS/c1-16-7-8-20(14-17(16)2)18(3)29-26(34)21-6-5-13-32(15-21)27-30-25-24(35-27)19(4)31-33(25)23-11-9-22(28)10-12-23/h7-12,14,18,21H,5-6,13,15H2,1-4H3,(H,29,34)/t18-,21+/m1/s1
InChIKeyTWJNRDGREZMWDY-NQIIRXRSSA-N
XLogP5.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide (CID 95091007) is (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide is Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nc4c(s3)c(C)nn4-c3ccc(F)cc3)C2)cc1C.
What is the InChIKey of (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide?
The InChIKey is TWJNRDGREZMWDY-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H30FN5OS/c1-16-7-8-20(14-17(16)2)18(3)29-26(34)21-6-5-13-32(15-21)27-30-25-24(35-27)19(4)31-33(25)23-11-9-22(28)10-12-23/h7-12,14,18,21H,5-6,13,15H2,1-4H3,(H,29,34)/t18-,21+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide?
(3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95091007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).