4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide

C14H21BrN2OS — CID 114116420

IUPAC4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCC1(SC)CCC1
InChIInChI=1S/C14H21BrN2OS/c1-3-7-17-9-11(15)8-12(17)13(18)16-10-14(19-2)5-4-6-14/h8-9H,3-7,10H2,1-2H3,(H,16,18)
InChIKeyFTPHJNLHRYBNOM-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.68
Rot. Bonds6

About 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide

4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide (PubChem CID 114116420) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide
PubChem CID114116420
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCC1(SC)CCC1
InChIInChI=1S/C14H21BrN2OS/c1-3-7-17-9-11(15)8-12(17)13(18)16-10-14(19-2)5-4-6-14/h8-9H,3-7,10H2,1-2H3,(H,16,18)
InChIKeyFTPHJNLHRYBNOM-UHFFFAOYSA-N
XLogP3.68
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-propylpyrrole-2-carboxamide
CID 115360482
4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 81130387
4-bromo-1-ethyl-N-[(1-methylcyclobutyl)methyl]pyrrole-2-carboxamide
CID 103737464
4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
CID 113478915
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
4-bromo-1-propyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 79351058
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
1-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43639874
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-N-piperidin-1-yl-1-propylpyrrole-2-carboxamide
CID 83017011
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide (CID 114116420) is 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)NCC1(SC)CCC1.
What is the InChIKey of 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide?
The InChIKey is FTPHJNLHRYBNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-3-7-17-9-11(15)8-12(17)13(18)16-10-14(19-2)5-4-6-14/h8-9H,3-7,10H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide?
4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide has a molecular weight of 345.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 114116420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).