N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride

C18H21Cl2N3O2S — CID 119650923

IUPACN-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1.Cl
InChIInChI=1S/C18H20ClN3O2S.ClH/c1-20-11-13-4-2-8-22(13)18(24)12-6-7-14(19)15(10-12)21-17(23)16-5-3-9-25-16;/h3,5-7,9-10,13,20H,2,4,8,11H2,1H3,(H,21,23);1H
InChIKeyTUVQIHSQQUHHPL-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.90
Rot. Bonds5

About N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride

N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride (PubChem CID 119650923) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride
PubChem CID119650923
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC NameN-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1.Cl
InChIInChI=1S/C18H20ClN3O2S.ClH/c1-20-11-13-4-2-8-22(13)18(24)12-6-7-14(19)15(10-12)21-17(23)16-5-3-9-25-16;/h3,5-7,9-10,13,20H,2,4,8,11H2,1H3,(H,21,23);1H
InChIKeyTUVQIHSQQUHHPL-UHFFFAOYSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[2-(aminomethyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 119468501
(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651989
N-[5-(azocane-1-carbonyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 51145614
N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 99786614
N-[5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide;hydrochloride
CID 119595398
N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 95275132
[1-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperidin-3-yl] acetate
CID 75387916
N-[5-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 41282701
N-[2-chloro-5-(3-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 119579255
N-[2-chloro-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55956968
(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 103209404
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride (CID 119650923) is N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride is CNCC1CCCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1.Cl.
What is the InChIKey of N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is TUVQIHSQQUHHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S.ClH/c1-20-11-13-4-2-8-22(13)18(24)12-6-7-14(19)15(10-12)21-17(23)16-5-3-9-25-16;/h3,5-7,9-10,13,20H,2,4,8,11H2,1H3,(H,21,23);1H.
What are the key properties of N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride?
N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 414.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119650923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).