2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride

C20H26ClN3O2S — CID 119510040

IUPAC2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)NCC2CCCN2)cc1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-13(2)14-5-7-15(8-6-14)18(24)23-20-17(9-11-26-20)19(25)22-12-16-4-3-10-21-16;/h5-9,11,13,16,21H,3-4,10,12H2,1-2H3,(H,22,25)(H,23,24);1H
InChIKeyMXUMNPHKYIBXDV-UHFFFAOYSA-N
MW407.97 g/mol
LogP4.03
Rot. Bonds6

About 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride

2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride (PubChem CID 119510040) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride
PubChem CID119510040
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)NCC2CCCN2)cc1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-13(2)14-5-7-15(8-6-14)18(24)23-20-17(9-11-26-20)19(25)22-12-16-4-3-10-21-16;/h5-9,11,13,16,21H,3-4,10,12H2,1-2H3,(H,22,25)(H,23,24);1H
InChIKeyMXUMNPHKYIBXDV-UHFFFAOYSA-N
XLogP4.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 60554679
2-[(4-propan-2-ylbenzoyl)amino]-N-pyrrolidin-3-ylthiophene-3-carboxamide
CID 119449720
N-(4-hydroxycyclohexyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 60587824
N-(4-aminocyclohexyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 119474628
N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide
CID 120655851
methyl N-[4-[[[2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carbonyl]amino]methyl]phenyl]carbamate
CID 55963519
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
CID 119409444
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
CID 119483467
3-ethyl-N-(pyrrolidin-2-ylmethyl)thiophene-2-carboxamide
CID 62541792
5-chloro-2-propan-2-yloxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119510110
N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 55967083
2-chloro-5-(2-methylpropanoylamino)-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514843

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride (CID 119510040) is 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride is CC(C)c1ccc(C(=O)Nc2sccc2C(=O)NCC2CCCN2)cc1.Cl.
What is the InChIKey of 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride?
The InChIKey is MXUMNPHKYIBXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.ClH/c1-13(2)14-5-7-15(8-6-14)18(24)23-20-17(9-11-26-20)19(25)22-12-16-4-3-10-21-16;/h5-9,11,13,16,21H,3-4,10,12H2,1-2H3,(H,22,25)(H,23,24);1H.
What are the key properties of 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride?
2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride has a molecular weight of 407.97 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119510040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).