(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide

C18H21BrN4OS — CID 59715490

IUPAC(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1nccs1)C(=O)NCC#N
InChIInChI=1S/C18H21BrN4OS/c1-12(2)11-15(17(24)21-8-7-20)23-16(18-22-9-10-25-18)13-3-5-14(19)6-4-13/h3-6,9-10,12,15-16,23H,8,11H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyATYXZINOMANKJC-HOTGVXAUSA-N
MW421.36 g/mol
LogP3.64
Rot. Bonds8

About (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 59715490) has the molecular formula C18H21BrN4OS and a molecular weight of 421.36 g/mol. Its IUPAC name is (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID59715490
Molecular FormulaC18H21BrN4OS
Molecular Weight421.36 g/mol
Exact Mass420.06
IUPAC Name(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1nccs1)C(=O)NCC#N
InChIInChI=1S/C18H21BrN4OS/c1-12(2)11-15(17(24)21-8-7-20)23-16(18-22-9-10-25-18)13-3-5-14(19)6-4-13/h3-6,9-10,12,15-16,23H,8,11H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyATYXZINOMANKJC-HOTGVXAUSA-N
XLogP3.64
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 59715490) is (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1nccs1)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is ATYXZINOMANKJC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21BrN4OS/c1-12(2)11-15(17(24)21-8-7-20)23-16(18-22-9-10-25-18)13-3-5-14(19)6-4-13/h3-6,9-10,12,15-16,23H,8,11H2,1-2H3,(H,21,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 421.36 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 59715490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).