N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide

C21H27N3O2S — CID 38991392

IUPACN-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
SMILESCc1ccccc1CN1CCCN(C(=O)CCNC(=O)c2ccsc2)CC1
InChIInChI=1S/C21H27N3O2S/c1-17-5-2-3-6-18(17)15-23-10-4-11-24(13-12-23)20(25)7-9-22-21(26)19-8-14-27-16-19/h2-3,5-6,8,14,16H,4,7,9-13,15H2,1H3,(H,22,26)
InChIKeyDXZPBTJMJXECJY-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.91
Rot. Bonds6

About N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 38991392) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID38991392
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
SMILESCc1ccccc1CN1CCCN(C(=O)CCNC(=O)c2ccsc2)CC1
InChIInChI=1S/C21H27N3O2S/c1-17-5-2-3-6-18(17)15-23-10-4-11-24(13-12-23)20(25)7-9-22-21(26)19-8-14-27-16-19/h2-3,5-6,8,14,16H,4,7,9-13,15H2,1H3,(H,22,26)
InChIKeyDXZPBTJMJXECJY-UHFFFAOYSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
CID 55678932
N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 39979796
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 34739578
N-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]thiophene-3-carboxamide
CID 18114940
N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 119402669
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 37016302
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 30450778
4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9181013
2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]thiophene-3-carboxamide
CID 38027132

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide (CID 38991392) is N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide is Cc1ccccc1CN1CCCN(C(=O)CCNC(=O)c2ccsc2)CC1.
What is the InChIKey of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is DXZPBTJMJXECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-17-5-2-3-6-18(17)15-23-10-4-11-24(13-12-23)20(25)7-9-22-21(26)19-8-14-27-16-19/h2-3,5-6,8,14,16H,4,7,9-13,15H2,1H3,(H,22,26).
What are the key properties of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 38991392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).