N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide

C21H24ClN3O2S — CID 86881839

IUPACN-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)c2ccc(NC(=O)C3CC3)s2)C1
InChIInChI=1S/C21H24ClN3O2S/c1-13-2-5-16(22)10-17(13)25-9-8-14(12-25)11-23-21(27)18-6-7-19(28-18)24-20(26)15-3-4-15/h2,5-7,10,14-15H,3-4,8-9,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyZMHANRDJLDXJFW-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.31
Rot. Bonds6

About N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide

N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide (PubChem CID 86881839) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
PubChem CID86881839
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC NameN-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)c2ccc(NC(=O)C3CC3)s2)C1
InChIInChI=1S/C21H24ClN3O2S/c1-13-2-5-16(22)10-17(13)25-9-8-14(12-25)11-23-21(27)18-6-7-19(28-18)24-20(26)15-3-4-15/h2,5-7,10,14-15H,3-4,8-9,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyZMHANRDJLDXJFW-UHFFFAOYSA-N
XLogP4.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120635256
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119873025
N-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 124606069
1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 125129833
5-(cyclopropanecarbonylamino)-N-[2-(3,5-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 86848335
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418
N-[5-chloro-2-(propylcarbamoyl)phenyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 87026910
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide
CID 51134400

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The IUPAC name of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide (CID 86881839) is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide is Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2ccc(NC(=O)C3CC3)s2)C1.
What is the InChIKey of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The InChIKey is ZMHANRDJLDXJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-13-2-5-16(22)10-17(13)25-9-8-14(12-25)11-23-21(27)18-6-7-19(28-18)24-20(26)15-3-4-15/h2,5-7,10,14-15H,3-4,8-9,11-12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide has a molecular weight of 417.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide is sourced from PubChem (CID 86881839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).