3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide

C26H31N7O4S — CID 71602749

IUPAC3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCOCC4)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H31N7O4S/c1-17-4-2-5-20(16-17)30-26(36)29-19-8-6-18(7-9-19)22-21(23(27)34)24(38-32-22)31-25(35)28-10-3-11-33-12-14-37-15-13-33/h2,4-9,16H,3,10-15H2,1H3,(H2,27,34)(H2,28,31,35)(H2,29,30,36)
InChIKeyCNIWCJQSFDYIDI-UHFFFAOYSA-N
MW537.65 g/mol
LogP3.71
Rot. Bonds9

About 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 71602749) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID71602749
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC Name3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCOCC4)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H31N7O4S/c1-17-4-2-5-20(16-17)30-26(36)29-19-8-6-18(7-9-19)22-21(23(27)34)24(38-32-22)31-25(35)28-10-3-11-33-12-14-37-15-13-33/h2,4-9,16H,3,10-15H2,1H3,(H2,27,34)(H2,28,31,35)(H2,29,30,36)
InChIKeyCNIWCJQSFDYIDI-UHFFFAOYSA-N
XLogP3.71
TPSA150.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 71602749) is 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is Cc1cccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCOCC4)c3C(N)=O)cc2)c1.
What is the InChIKey of 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is CNIWCJQSFDYIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-17-4-2-5-20(16-17)30-26(36)29-19-8-6-18(7-9-19)22-21(23(27)34)24(38-32-22)31-25(35)28-10-3-11-33-12-14-37-15-13-33/h2,4-9,16H,3,10-15H2,1H3,(H2,27,34)(H2,28,31,35)(H2,29,30,36).
What are the key properties of 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 537.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylphenyl)carbamoylamino]phenyl]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71602749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).