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

C25H26N4O3S — CID 53233986

IUPAC(2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)[C@H](N)CO)s2)cc1C#N
InChIInChI=1S/C25H26N4O3S/c1-14(2)32-22-9-6-15(10-16(22)11-26)25-28-12-23(33-25)19-5-3-4-18-17(19)7-8-21(18)29-24(31)20(27)13-30/h3-6,9-10,12,14,20-21,30H,7-8,13,27H2,1-2H3,(H,29,31)/t20-,21+/m1/s1
InChIKeyYMRNAMADTRKTCD-RTWAWAEBSA-N
MW462.58 g/mol
LogP3.56
Rot. Bonds7

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

(2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide (PubChem CID 53233986) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide
PubChem CID53233986
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name(2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)[C@H](N)CO)s2)cc1C#N
InChIInChI=1S/C25H26N4O3S/c1-14(2)32-22-9-6-15(10-16(22)11-26)25-28-12-23(33-25)19-5-3-4-18-17(19)7-8-21(18)29-24(31)20(27)13-30/h3-6,9-10,12,14,20-21,30H,7-8,13,27H2,1-2H3,(H,29,31)/t20-,21+/m1/s1
InChIKeyYMRNAMADTRKTCD-RTWAWAEBSA-N
XLogP3.56
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide?
The IUPAC name of (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide (CID 53233986) is (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide.
What is the SMILES notation for (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide?
The canonical SMILES for (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)[C@H](N)CO)s2)cc1C#N.
What is the InChIKey of (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide?
The InChIKey is YMRNAMADTRKTCD-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-14(2)32-22-9-6-15(10-16(22)11-26)25-28-12-23(33-25)19-5-3-4-18-17(19)7-8-21(18)29-24(31)20(27)13-30/h3-6,9-10,12,14,20-21,30H,7-8,13,27H2,1-2H3,(H,29,31)/t20-,21+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide?
(2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide has a molecular weight of 462.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypropanamide is sourced from PubChem (CID 53233986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).