4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C23H31N5O3S — CID 3180077

IUPAC4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC(C)C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C23H31N5O3S/c1-13(2)12-17(22(30)26-15-6-4-5-7-15)28(16-10-8-14(3)9-11-16)23(31)20-18(24)19(21(25)29)27-32-20/h8-11,13,15,17H,4-7,12,24H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyXNANQUHROJWDFM-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.25
Rot. Bonds8

About 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180077) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3180077
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC(C)C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C23H31N5O3S/c1-13(2)12-17(22(30)26-15-6-4-5-7-15)28(16-10-8-14(3)9-11-16)23(31)20-18(24)19(21(25)29)27-32-20/h8-11,13,15,17H,4-7,12,24H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyXNANQUHROJWDFM-UHFFFAOYSA-N
XLogP3.25
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3180077) is 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC(C)C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is XNANQUHROJWDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-13(2)12-17(22(30)26-15-6-4-5-7-15)28(16-10-8-14(3)9-11-16)23(31)20-18(24)19(21(25)29)27-32-20/h8-11,13,15,17H,4-7,12,24H2,1-3H3,(H2,25,29)(H,26,30).
What are the key properties of 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 457.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).