4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide

C27H38N6O4S — CID 3180604

IUPAC4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(CCCN2CCOCC2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C27H38N6O4S/c1-18-8-10-19(11-9-18)23(26(35)30-20-6-3-2-4-7-20)33(13-5-12-32-14-16-37-17-15-32)27(36)24-21(28)22(25(29)34)31-38-24/h8-11,20,23H,2-7,12-17,28H2,1H3,(H2,29,34)(H,30,35)
InChIKeyKTDXEJQXZDRABD-UHFFFAOYSA-N
MW542.71 g/mol
LogP2.49
Rot. Bonds10

About 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180604) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3180604
Molecular FormulaC27H38N6O4S
Molecular Weight542.71 g/mol
Exact Mass542.27
IUPAC Name4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(CCCN2CCOCC2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C27H38N6O4S/c1-18-8-10-19(11-9-18)23(26(35)30-20-6-3-2-4-7-20)33(13-5-12-32-14-16-37-17-15-32)27(36)24-21(28)22(25(29)34)31-38-24/h8-11,20,23H,2-7,12-17,28H2,1H3,(H2,29,34)(H,30,35)
InChIKeyKTDXEJQXZDRABD-UHFFFAOYSA-N
XLogP2.49
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide (CID 3180604) is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(CCCN2CCOCC2)C(=O)c2snc(C(N)=O)c2N)cc1.
What is the InChIKey of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is KTDXEJQXZDRABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-18-8-10-19(11-9-18)23(26(35)30-20-6-3-2-4-7-20)33(13-5-12-32-14-16-37-17-15-32)27(36)24-21(28)22(25(29)34)31-38-24/h8-11,20,23H,2-7,12-17,28H2,1H3,(H2,29,34)(H,30,35).
What are the key properties of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 542.71 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).