4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C24H29ClFN5O3S — CID 1156223

IUPAC4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H29ClFN5O3S/c25-17-12-16(10-11-18(17)26)31(13-19(32)28-14-8-4-5-9-14)24(34)22-20(27)21(30-35-22)23(33)29-15-6-2-1-3-7-15/h10-12,14-15H,1-9,13,27H2,(H,28,32)(H,29,33)
InChIKeyVQKAJFLWZBACOW-UHFFFAOYSA-N
MW522.05 g/mol
LogP4.29
Rot. Bonds7

About 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 1156223) has the molecular formula C24H29ClFN5O3S and a molecular weight of 522.05 g/mol. Its IUPAC name is 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID1156223
Molecular FormulaC24H29ClFN5O3S
Molecular Weight522.05 g/mol
Exact Mass521.17
IUPAC Name4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H29ClFN5O3S/c25-17-12-16(10-11-18(17)26)31(13-19(32)28-14-8-4-5-9-14)24(34)22-20(27)21(30-35-22)23(33)29-15-6-2-1-3-7-15/h10-12,14-15H,1-9,13,27H2,(H,28,32)(H,29,33)
InChIKeyVQKAJFLWZBACOW-UHFFFAOYSA-N
XLogP4.29
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.29
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-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 1156223) is 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is VQKAJFLWZBACOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O3S/c25-17-12-16(10-11-18(17)26)31(13-19(32)28-14-8-4-5-9-14)24(34)22-20(27)21(30-35-22)23(33)29-15-6-2-1-3-7-15/h10-12,14-15H,1-9,13,27H2,(H,28,32)(H,29,33).
What are the key properties of 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 522.05 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(3-chloro-4-fluorophenyl)-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 1156223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).