4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide

C14H22N4O2S — CID 103524842

IUPAC4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide
SMILESCCC(=O)c1sc(N2CCCNCC2)c(C(=O)NC)c1N
InChIInChI=1S/C14H22N4O2S/c1-3-9(19)12-11(15)10(13(20)16-2)14(21-12)18-7-4-5-17-6-8-18/h17H,3-8,15H2,1-2H3,(H,16,20)
InChIKeyQQTDYWGOPMTSQY-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.08
Rot. Bonds4

About 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide

4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide (PubChem CID 103524842) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide
PubChem CID103524842
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide
SMILESCCC(=O)c1sc(N2CCCNCC2)c(C(=O)NC)c1N
InChIInChI=1S/C14H22N4O2S/c1-3-9(19)12-11(15)10(13(20)16-2)14(21-12)18-7-4-5-17-6-8-18/h17H,3-8,15H2,1-2H3,(H,16,20)
InChIKeyQQTDYWGOPMTSQY-UHFFFAOYSA-N
XLogP1.08
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide
CID 103421788
1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one
CID 103524860
4-amino-5-(cyclopropanecarbonyl)-N-methyl-2-piperidin-1-ylthiophene-3-carboxamide
CID 103419846
methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
CID 103421841
3-amino-4-N-methyl-5-(4-methylpiperazin-1-yl)thiophene-2,4-dicarboxamide
CID 103419370
3-amino-4-N-methyl-5-(4-methylazepan-1-yl)thiophene-2,4-dicarboxamide
CID 103422098
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
CID 103524937
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882
3-amino-2-N,2-N-dimethyl-5-piperazin-1-ylthiophene-2,4-dicarboxamide
CID 103525005
4-amino-2-(3-hydroxy-3-methylpiperidin-1-yl)-5-propanoylthiophene-3-carboxamide
CID 103506544
3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-N-methylthiophene-2,4-dicarboxamide
CID 103506594

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide?
The IUPAC name of 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide (CID 103524842) is 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide.
What is the SMILES notation for 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide?
The canonical SMILES for 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide is CCC(=O)c1sc(N2CCCNCC2)c(C(=O)NC)c1N.
What is the InChIKey of 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide?
The InChIKey is QQTDYWGOPMTSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-3-9(19)12-11(15)10(13(20)16-2)14(21-12)18-7-4-5-17-6-8-18/h17H,3-8,15H2,1-2H3,(H,16,20).
What are the key properties of 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide?
4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide is sourced from PubChem (CID 103524842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).