N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

C17H25N5OS — CID 51084841

IUPACN-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(Cn1ccnc1)NC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H25N5OS/c1-15(12-21-8-5-18-14-21)19-17(23)22-7-3-6-20(9-10-22)13-16-4-2-11-24-16/h2,4-5,8,11,14-15H,3,6-7,9-10,12-13H2,1H3,(H,19,23)
InChIKeyPRNPSXJMNXWWPK-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.25
Rot. Bonds5

About N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 51084841) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID51084841
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC NameN-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(Cn1ccnc1)NC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H25N5OS/c1-15(12-21-8-5-18-14-21)19-17(23)22-7-3-6-20(9-10-22)13-16-4-2-11-24-16/h2,4-5,8,11,14-15H,3,6-7,9-10,12-13H2,1H3,(H,19,23)
InChIKeyPRNPSXJMNXWWPK-UHFFFAOYSA-N
XLogP2.25
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 51084841) is N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is CC(Cn1ccnc1)NC(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is PRNPSXJMNXWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-15(12-21-8-5-18-14-21)19-17(23)22-7-3-6-20(9-10-22)13-16-4-2-11-24-16/h2,4-5,8,11,14-15H,3,6-7,9-10,12-13H2,1H3,(H,19,23).
What are the key properties of N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 347.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 51084841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).