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

C24H30N6O2S — CID 70107478

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide
SMILESCC(C)C[C@@H](C(=O)NC1(C#N)CC1)N(C(=O)c1ccccc1)c1csc(N2CCNCC2)n1
InChIInChI=1S/C24H30N6O2S/c1-17(2)14-19(21(31)28-24(16-25)8-9-24)30(22(32)18-6-4-3-5-7-18)20-15-33-23(27-20)29-12-10-26-11-13-29/h3-7,15,17,19,26H,8-14H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyKMWGNIHDNOKLMN-IBGZPJMESA-N
MW466.61 g/mol
LogP2.79
Rot. Bonds8

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

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide (PubChem CID 70107478) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide
PubChem CID70107478
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide
SMILESCC(C)C[C@@H](C(=O)NC1(C#N)CC1)N(C(=O)c1ccccc1)c1csc(N2CCNCC2)n1
InChIInChI=1S/C24H30N6O2S/c1-17(2)14-19(21(31)28-24(16-25)8-9-24)30(22(32)18-6-4-3-5-7-18)20-15-33-23(27-20)29-12-10-26-11-13-29/h3-7,15,17,19,26H,8-14H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyKMWGNIHDNOKLMN-IBGZPJMESA-N
XLogP2.79
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide (CID 70107478) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide is CC(C)C[C@@H](C(=O)NC1(C#N)CC1)N(C(=O)c1ccccc1)c1csc(N2CCNCC2)n1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide?
The InChIKey is KMWGNIHDNOKLMN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-17(2)14-19(21(31)28-24(16-25)8-9-24)30(22(32)18-6-4-3-5-7-18)20-15-33-23(27-20)29-12-10-26-11-13-29/h3-7,15,17,19,26H,8-14H2,1-2H3,(H,28,31)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide has a molecular weight of 466.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 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]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 70107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).