N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide

C13H17N3OS — CID 119408953

IUPACN-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
SMILESNCCCNC(=O)c1cccn1Cc1cccs1
InChIInChI=1S/C13H17N3OS/c14-6-3-7-15-13(17)12-5-1-8-16(12)10-11-4-2-9-18-11/h1-2,4-5,8-9H,3,6-7,10,14H2,(H,15,17)
InChIKeyKHJVRPWYQLBATQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.68
Rot. Bonds6

About N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide

N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide (PubChem CID 119408953) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
PubChem CID119408953
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
SMILESNCCCNC(=O)c1cccn1Cc1cccs1
InChIInChI=1S/C13H17N3OS/c14-6-3-7-15-13(17)12-5-1-8-16(12)10-11-4-2-9-18-11/h1-2,4-5,8-9H,3,6-7,10,14H2,(H,15,17)
InChIKeyKHJVRPWYQLBATQ-UHFFFAOYSA-N
XLogP1.68
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119499620
N-(2-amino-2-ethylbutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119643874
N-(2-piperazin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119449181
N-(2-piperazin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119449180
N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 96563172
N-piperidin-4-yl-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119390366
N-(1-aminohexan-2-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119668727
N-pyrrolidin-3-yl-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119454255
N-(2-amino-1-cyclopropylethyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119617728
3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 119221189
1-(thiophen-2-ylmethyl)pyrrole-2-carbothioamide
CID 114653630
(2R)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 124610210

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide (CID 119408953) is N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide is NCCCNC(=O)c1cccn1Cc1cccs1.
What is the InChIKey of N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is KHJVRPWYQLBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-6-3-7-15-13(17)12-5-1-8-16(12)10-11-4-2-9-18-11/h1-2,4-5,8-9H,3,6-7,10,14H2,(H,15,17).
What are the key properties of N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 119408953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).