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

C22H24N6O4S — CID 71621786

IUPAC5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCO)c3C(N)=O)cc2)cc1
InChIInChI=1S/C22H24N6O4S/c1-13-3-7-15(8-4-13)25-22(32)26-16-9-5-14(6-10-16)18-17(19(23)30)20(33-28-18)27-21(31)24-11-2-12-29/h3-10,29H,2,11-12H2,1H3,(H2,23,30)(H2,24,27,31)(H2,25,26,32)
InChIKeyNNBXSFREJXVASG-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.37
Rot. Bonds8

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

5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide (PubChem CID 71621786) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
PubChem CID71621786
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCO)c3C(N)=O)cc2)cc1
InChIInChI=1S/C22H24N6O4S/c1-13-3-7-15(8-4-13)25-22(32)26-16-9-5-14(6-10-16)18-17(19(23)30)20(33-28-18)27-21(31)24-11-2-12-29/h3-10,29H,2,11-12H2,1H3,(H2,23,30)(H2,24,27,31)(H2,25,26,32)
InChIKeyNNBXSFREJXVASG-UHFFFAOYSA-N
XLogP3.37
TPSA158.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 53.37
H-Bond Donors ≤ 56
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 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide (CID 71621786) is 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide is Cc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCO)c3C(N)=O)cc2)cc1.
What is the InChIKey of 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
The InChIKey is NNBXSFREJXVASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-13-3-7-15(8-4-13)25-22(32)26-16-9-5-14(6-10-16)18-17(19(23)30)20(33-28-18)27-21(31)24-11-2-12-29/h3-10,29H,2,11-12H2,1H3,(H2,23,30)(H2,24,27,31)(H2,25,26,32).
What are the key properties of 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 3.37, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylcarbamoylamino)-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71621786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).