2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide

C17H19N5O3S — CID 44560972

IUPAC2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CNCCNC1=O
InChIInChI=1S/C17H19N5O3S/c18-17(25)22-16-11(8-13(26-16)10-4-2-1-3-5-10)14(23)21-12-9-19-6-7-20-15(12)24/h1-5,8,12,19H,6-7,9H2,(H,20,24)(H,21,23)(H3,18,22,25)
InChIKeyZMVAZBRCVNFJIC-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.72
Rot. Bonds4

About 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide

2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide (PubChem CID 44560972) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide
PubChem CID44560972
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CNCCNC1=O
InChIInChI=1S/C17H19N5O3S/c18-17(25)22-16-11(8-13(26-16)10-4-2-1-3-5-10)14(23)21-12-9-19-6-7-20-15(12)24/h1-5,8,12,19H,6-7,9H2,(H,20,24)(H,21,23)(H3,18,22,25)
InChIKeyZMVAZBRCVNFJIC-UHFFFAOYSA-N
XLogP0.72
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide (CID 44560972) is 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide is NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CNCCNC1=O.
What is the InChIKey of 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide?
The InChIKey is ZMVAZBRCVNFJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c18-17(25)22-16-11(8-13(26-16)10-4-2-1-3-5-10)14(23)21-12-9-19-6-7-20-15(12)24/h1-5,8,12,19H,6-7,9H2,(H,20,24)(H,21,23)(H3,18,22,25).
What are the key properties of 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide?
2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 0.72, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-(5-oxo-1,4-diazepan-6-yl)-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 44560972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).