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

C25H29N7O4S — CID 86689219

IUPAC5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIInChI=1S/C25H29N7O4S/c26-22(33)20-21(17-7-9-19(10-8-17)29-25(35)28-18-5-2-1-3-6-18)31-37-23(20)30-24(34)27-11-4-12-32-13-15-36-16-14-32/h1-3,5-10H,4,11-16H2,(H2,26,33)(H2,27,30,34)(H2,28,29,35)
InChIKeyDVMIIUOULRDNLG-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.40
Rot. Bonds9

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

5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide (PubChem CID 86689219) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide
PubChem CID86689219
Molecular FormulaC25H29N7O4S
Molecular Weight523.62 g/mol
Exact Mass523.20
IUPAC Name5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIInChI=1S/C25H29N7O4S/c26-22(33)20-21(17-7-9-19(10-8-17)29-25(35)28-18-5-2-1-3-6-18)31-37-23(20)30-24(34)27-11-4-12-32-13-15-36-16-14-32/h1-3,5-10H,4,11-16H2,(H2,26,33)(H2,27,30,34)(H2,28,29,35)
InChIKeyDVMIIUOULRDNLG-UHFFFAOYSA-N
XLogP3.40
TPSA150.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.40
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 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide (CID 86689219) is 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide is NC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)nsc1NC(=O)NCCCN1CCOCC1.
What is the InChIKey of 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide?
The InChIKey is DVMIIUOULRDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c26-22(33)20-21(17-7-9-19(10-8-17)29-25(35)28-18-5-2-1-3-6-18)31-37-23(20)30-24(34)27-11-4-12-32-13-15-36-16-14-32/h1-3,5-10H,4,11-16H2,(H2,26,33)(H2,27,30,34)(H2,28,29,35).
What are the key properties of 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide?
5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.40, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-morpholin-4-ylpropylcarbamoylamino)-3-[4-(phenylcarbamoylamino)phenyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 86689219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).