4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide

C29H35N5O4S — CID 3185622

IUPAC4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H35N5O4S/c1-4-38-22-15-11-19(12-16-22)25(28(36)32-20-7-5-6-8-20)34(21-13-9-18(10-14-21)17(2)3)29(37)26-23(30)24(27(31)35)33-39-26/h9-17,20,25H,4-8,30H2,1-3H3,(H2,31,35)(H,32,36)
InChIKeyJWMHVUALBCAHDD-UHFFFAOYSA-N
MW549.70 g/mol
LogP4.79
Rot. Bonds10

About 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185622) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185622
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H35N5O4S/c1-4-38-22-15-11-19(12-16-22)25(28(36)32-20-7-5-6-8-20)34(21-13-9-18(10-14-21)17(2)3)29(37)26-23(30)24(27(31)35)33-39-26/h9-17,20,25H,4-8,30H2,1-3H3,(H2,31,35)(H,32,36)
InChIKeyJWMHVUALBCAHDD-UHFFFAOYSA-N
XLogP4.79
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185632
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185302
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-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40581521
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-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185630
4-amino-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4999385
4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40645776
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 40587172
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185317
4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173289

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185622) is 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is JWMHVUALBCAHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-4-38-22-15-11-19(12-16-22)25(28(36)32-20-7-5-6-8-20)34(21-13-9-18(10-14-21)17(2)3)29(37)26-23(30)24(27(31)35)33-39-26/h9-17,20,25H,4-8,30H2,1-3H3,(H2,31,35)(H,32,36).
What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 549.70 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).