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

C29H33N5O2S — CID 53232545

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-(dimethylamino)pyrrolidine-1-carboxamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CC[C@H](N(C)C)C3)s2)cc1C#N
InChIInChI=1S/C29H33N5O2S/c1-18(2)36-26-11-8-19(14-20(26)15-30)28-31-16-27(37-28)24-7-5-6-23-22(24)9-10-25(23)32-29(35)34-13-12-21(17-34)33(3)4/h5-8,11,14,16,18,21,25H,9-10,12-13,17H2,1-4H3,(H,32,35)/t21-,25-/m0/s1
InChIKeyYVUVZKZXHQANNW-OFVILXPXSA-N
MW515.68 g/mol
LogP5.47
Rot. Bonds6

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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carboxamide (PubChem CID 53232545) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carboxamide
PubChem CID53232545
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
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-(dimethylamino)pyrrolidine-1-carboxamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CC[C@H](N(C)C)C3)s2)cc1C#N
InChIInChI=1S/C29H33N5O2S/c1-18(2)36-26-11-8-19(14-20(26)15-30)28-31-16-27(37-28)24-7-5-6-23-22(24)9-10-25(23)32-29(35)34-13-12-21(17-34)33(3)4/h5-8,11,14,16,18,21,25H,9-10,12-13,17H2,1-4H3,(H,32,35)/t21-,25-/m0/s1
InChIKeyYVUVZKZXHQANNW-OFVILXPXSA-N
XLogP5.47
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carboxamide (CID 53232545) 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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carboxamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CC[C@H](N(C)C)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-(dimethylamino)pyrrolidine-1-carboxamide?
The InChIKey is YVUVZKZXHQANNW-OFVILXPXSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-18(2)36-26-11-8-19(14-20(26)15-30)28-31-16-27(37-28)24-7-5-6-23-22(24)9-10-25(23)32-29(35)34-13-12-21(17-34)33(3)4/h5-8,11,14,16,18,21,25H,9-10,12-13,17H2,1-4H3,(H,32,35)/t21-,25-/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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 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-(dimethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 53232545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).