N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide

C25H32N6O2S — CID 10227680

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2csc(NC3CCNCC3)n2)cc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H32N6O2S/c1-16(2)13-20(23(33)31-25(15-26)9-10-25)29-22(32)18-5-3-17(4-6-18)21-14-34-24(30-21)28-19-7-11-27-12-8-19/h3-6,14,16,19-20,27H,7-13H2,1-2H3,(H,28,30)(H,29,32)(H,31,33)/t20-/m0/s1
InChIKeyOLVMXCJSFGQOAE-FQEVSTJZSA-N
MW480.64 g/mol
LogP3.29
Rot. Bonds9

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide (PubChem CID 10227680) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide
PubChem CID10227680
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2csc(NC3CCNCC3)n2)cc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H32N6O2S/c1-16(2)13-20(23(33)31-25(15-26)9-10-25)29-22(32)18-5-3-17(4-6-18)21-14-34-24(30-21)28-19-7-11-27-12-8-19/h3-6,14,16,19-20,27H,7-13H2,1-2H3,(H,28,30)(H,29,32)(H,31,33)/t20-/m0/s1
InChIKeyOLVMXCJSFGQOAE-FQEVSTJZSA-N
XLogP3.29
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-4-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzamide
CID 139386620
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide
CID 145020629
N-(1-cyanocyclohexyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4881139
tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 10120204
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide
CID 22893109
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide
CID 87953383
4-methyl-N-piperidin-4-yl-1,3-thiazol-2-amine
CID 24708198
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87405721
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 135189527
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-(1,3-thiazol-4-yl)benzamide
CID 71856841
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide (CID 10227680) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2csc(NC3CCNCC3)n2)cc1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide?
The InChIKey is OLVMXCJSFGQOAE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-16(2)13-20(23(33)31-25(15-26)9-10-25)29-22(32)18-5-3-17(4-6-18)21-14-34-24(30-21)28-19-7-11-27-12-8-19/h3-6,14,16,19-20,27H,7-13H2,1-2H3,(H,28,30)(H,29,32)(H,31,33)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 480.64 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 10227680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).