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

C26H31N7O3S — CID 71622058

IUPAC3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCCC4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C26H31N7O3S/c1-17-5-9-19(10-6-17)29-26(36)30-20-11-7-18(8-12-20)22-21(23(27)34)24(37-32-22)31-25(35)28-13-4-16-33-14-2-3-15-33/h5-12H,2-4,13-16H2,1H3,(H2,27,34)(H2,28,31,35)(H2,29,30,36)
InChIKeyRCHBURXYVZCGRM-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.47
Rot. Bonds9

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

3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 71622058) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID71622058
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Name3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCCC4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C26H31N7O3S/c1-17-5-9-19(10-6-17)29-26(36)30-20-11-7-18(8-12-20)22-21(23(27)34)24(37-32-22)31-25(35)28-13-4-16-33-14-2-3-15-33/h5-12H,2-4,13-16H2,1H3,(H2,27,34)(H2,28,31,35)(H2,29,30,36)
InChIKeyRCHBURXYVZCGRM-UHFFFAOYSA-N
XLogP4.47
TPSA141.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 71622058) is 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is Cc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCCC4)c3C(N)=O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is RCHBURXYVZCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-17-5-9-19(10-6-17)29-26(36)30-20-11-7-18(8-12-20)22-21(23(27)34)24(37-32-22)31-25(35)28-13-4-16-33-14-2-3-15-33/h5-12H,2-4,13-16H2,1H3,(H2,27,34)(H2,28,31,35)(H2,29,30,36).
What are the key properties of 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 4.47, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71622058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).