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

C25H35N5O4S — CID 40618491

IUPAC4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CCC)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H35N5O4S/c1-3-5-15-34-18-13-11-17(12-14-18)30(25(33)22-20(26)21(23(27)31)29-35-22)19(8-4-2)24(32)28-16-9-6-7-10-16/h11-14,16,19H,3-10,15,26H2,1-2H3,(H2,27,31)(H,28,32)/t19-/m0/s1
InChIKeyOWDQBECBOACWJW-IBGZPJMESA-N
MW501.65 g/mol
LogP3.88
Rot. Bonds12

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

4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40618491) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40618491
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Name4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CCC)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H35N5O4S/c1-3-5-15-34-18-13-11-17(12-14-18)30(25(33)22-20(26)21(23(27)31)29-35-22)19(8-4-2)24(32)28-16-9-6-7-10-16/h11-14,16,19H,3-10,15,26H2,1-2H3,(H2,27,31)(H,28,32)/t19-/m0/s1
InChIKeyOWDQBECBOACWJW-IBGZPJMESA-N
XLogP3.88
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 51423680
4-amino-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180047
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40618540
4-amino-5-N-(4-chlorophenyl)-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3180056
4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40618592
4-amino-5-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3174299
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185505
4-amino-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(2,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180063
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40620243
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185632
4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40631870

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 40618491) is 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CCC)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is OWDQBECBOACWJW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-3-5-15-34-18-13-11-17(12-14-18)30(25(33)22-20(26)21(23(27)31)29-35-22)19(8-4-2)24(32)28-16-9-6-7-10-16/h11-14,16,19H,3-10,15,26H2,1-2H3,(H2,27,31)(H,28,32)/t19-/m0/s1.
What are the key properties of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 501.65 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40618491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).