N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide

C13H18N4OS — CID 43340948

IUPACN-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide
SMILESN#Cc1ccsc1NC(=O)CCN1CCCNCC1
InChIInChI=1S/C13H18N4OS/c14-10-11-3-9-19-13(11)16-12(18)2-7-17-6-1-4-15-5-8-17/h3,9,15H,1-2,4-8H2,(H,16,18)
InChIKeyGHTRJUIYNZGRFL-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.24
Rot. Bonds4

About N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide

N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide (PubChem CID 43340948) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide
PubChem CID43340948
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide
SMILESN#Cc1ccsc1NC(=O)CCN1CCCNCC1
InChIInChI=1S/C13H18N4OS/c14-10-11-3-9-19-13(11)16-12(18)2-7-17-6-1-4-15-5-8-17/h3,9,15H,1-2,4-8H2,(H,16,18)
InChIKeyGHTRJUIYNZGRFL-UHFFFAOYSA-N
XLogP1.24
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
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CID 34927459
3-(4-acetylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
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N-(3-cyanothiophen-2-yl)-3-[(2R)-2-methylpiperazin-1-yl]propanamide
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3-(4-benzylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
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N-(3-cyanothiophen-2-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582805
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide (CID 43340948) is N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide is N#Cc1ccsc1NC(=O)CCN1CCCNCC1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide?
The InChIKey is GHTRJUIYNZGRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c14-10-11-3-9-19-13(11)16-12(18)2-7-17-6-1-4-15-5-8-17/h3,9,15H,1-2,4-8H2,(H,16,18).
What are the key properties of N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide?
N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide has a molecular weight of 278.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 43340948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).