N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C18H20N4O2S2 — CID 91800695

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H20N4O2S2/c1-11(2)8-12(16(24)22-18(10-19)5-6-18)20-15(23)13-9-26-17(21-13)14-4-3-7-25-14/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,20,23)(H,22,24)/t12-/m0/s1
InChIKeyXJWAWOWNUMCQQZ-LBPRGKRZSA-N
MW388.52 g/mol
LogP3.19
Rot. Bonds7

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 91800695) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
PubChem CID91800695
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H20N4O2S2/c1-11(2)8-12(16(24)22-18(10-19)5-6-18)20-15(23)13-9-26-17(21-13)14-4-3-7-25-14/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,20,23)(H,22,24)/t12-/m0/s1
InChIKeyXJWAWOWNUMCQQZ-LBPRGKRZSA-N
XLogP3.19
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 91800695) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is CC(C)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is XJWAWOWNUMCQQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-11(2)8-12(16(24)22-18(10-19)5-6-18)20-15(23)13-9-26-17(21-13)14-4-3-7-25-14/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,20,23)(H,22,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 388.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91800695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).