[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid

C15H16N6O5S — CID 87182652

IUPAC[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid
SMILESCC(=O)Nc1nc(C(=O)Nc2ccc(CNC(=O)NNC(=O)O)cc2)cs1
InChIInChI=1S/C15H16N6O5S/c1-8(22)17-14-19-11(7-27-14)12(23)18-10-4-2-9(3-5-10)6-16-13(24)20-21-15(25)26/h2-5,7,21H,6H2,1H3,(H,18,23)(H,25,26)(H2,16,20,24)(H,17,19,22)
InChIKeyPLEFSYXHZDRHOB-UHFFFAOYSA-N
MW392.40 g/mol
LogP1.34
Rot. Bonds5

About [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid

[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid (PubChem CID 87182652) has the molecular formula C15H16N6O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid.

Molecular Properties

Compound Name[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid
PubChem CID87182652
Molecular FormulaC15H16N6O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid
SMILESCC(=O)Nc1nc(C(=O)Nc2ccc(CNC(=O)NNC(=O)O)cc2)cs1
InChIInChI=1S/C15H16N6O5S/c1-8(22)17-14-19-11(7-27-14)12(23)18-10-4-2-9(3-5-10)6-16-13(24)20-21-15(25)26/h2-5,7,21H,6H2,1H3,(H,18,23)(H,25,26)(H2,16,20,24)(H,17,19,22)
InChIKeyPLEFSYXHZDRHOB-UHFFFAOYSA-N
XLogP1.34
TPSA161.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
N-(4-methylphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948187
4-(acetamidomethyl)-N-(4-acetyl-1,3-thiazol-2-yl)benzamide
CID 43033822
N-(4-ethylphenyl)-2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948969
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
N-(4-acetylphenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550613
2-(phenylcarbamoylamino)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 16948254
2-[(4-chlorophenyl)carbamoylamino]-N-(3,5-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 16948686
N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 166005650
2-[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61018758
2-acetamido-N-[(4-cyclohexyloxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 60615148
2-[(4-methylphenyl)carbamoylamino]-N-(3-phenylpropyl)-1,3-thiazole-4-carboxamide
CID 16948332

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid?
The IUPAC name of [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid (CID 87182652) is [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid.
What is the SMILES notation for [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid?
The canonical SMILES for [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid is CC(=O)Nc1nc(C(=O)Nc2ccc(CNC(=O)NNC(=O)O)cc2)cs1.
What is the InChIKey of [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid?
The InChIKey is PLEFSYXHZDRHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O5S/c1-8(22)17-14-19-11(7-27-14)12(23)18-10-4-2-9(3-5-10)6-16-13(24)20-21-15(25)26/h2-5,7,21H,6H2,1H3,(H,18,23)(H,25,26)(H2,16,20,24)(H,17,19,22).
What are the key properties of [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid?
[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid has a molecular weight of 392.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid is sourced from PubChem (CID 87182652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).