(3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide

C28H30N4O3S — CID 53232430

IUPAC(3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC[C@H](O)C3)s2)cc1C#N
InChIInChI=1S/C28H30N4O3S/c1-17(2)35-25-11-8-18(13-19(25)14-29)27-30-15-26(36-27)23-7-3-6-22-21(23)9-10-24(22)31-28(34)32-12-4-5-20(33)16-32/h3,6-8,11,13,15,17,20,24,33H,4-5,9-10,12,16H2,1-2H3,(H,31,34)/t20-,24-/m0/s1
InChIKeyZHGDFMMIYMMFOP-RDPSFJRHSA-N
MW502.64 g/mol
LogP5.29
Rot. Bonds5

About (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide

(3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide (PubChem CID 53232430) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
PubChem CID53232430
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name(3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC[C@H](O)C3)s2)cc1C#N
InChIInChI=1S/C28H30N4O3S/c1-17(2)35-25-11-8-18(13-19(25)14-29)27-30-15-26(36-27)23-7-3-6-22-21(23)9-10-24(22)31-28(34)32-12-4-5-20(33)16-32/h3,6-8,11,13,15,17,20,24,33H,4-5,9-10,12,16H2,1-2H3,(H,31,34)/t20-,24-/m0/s1
InChIKeyZHGDFMMIYMMFOP-RDPSFJRHSA-N
XLogP5.29
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide (CID 53232430) is (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC[C@H](O)C3)s2)cc1C#N.
What is the InChIKey of (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?
The InChIKey is ZHGDFMMIYMMFOP-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-17(2)35-25-11-8-18(13-19(25)14-29)27-30-15-26(36-27)23-7-3-6-22-21(23)9-10-24(22)31-28(34)32-12-4-5-20(33)16-32/h3,6-8,11,13,15,17,20,24,33H,4-5,9-10,12,16H2,1-2H3,(H,31,34)/t20-,24-/m0/s1.
What are the key properties of (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide?
(3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 53232430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).