2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C23H25N3O3S2 — CID 110829020

IUPAC2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCc1cccnc1N(CC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cccs1
InChIInChI=1S/C23H25N3O3S2/c1-18-7-5-11-24-23(18)25(16-20-9-6-14-30-20)17-22(27)19-8-4-10-21(15-19)31(28,29)26-12-2-3-13-26/h4-11,14-15H,2-3,12-13,16-17H2,1H3
InChIKeyAOTLVXMJHCVROL-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.13
Rot. Bonds8

About 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110829020) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110829020
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCc1cccnc1N(CC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cccs1
InChIInChI=1S/C23H25N3O3S2/c1-18-7-5-11-24-23(18)25(16-20-9-6-14-30-20)17-22(27)19-8-4-10-21(15-19)31(28,29)26-12-2-3-13-26/h4-11,14-15H,2-3,12-13,16-17H2,1H3
InChIKeyAOTLVXMJHCVROL-UHFFFAOYSA-N
XLogP4.13
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
CID 110829710
1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
CID 110829984
N,N-diethyl-4-[2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]acetyl]benzenesulfonamide
CID 110827923
2-[ethyl(thiophen-2-ylmethyl)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8718133
N-[(2-methylphenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 55983221
3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55981939
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819848
N-cyclopropyl-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55412191
N-(pyridin-2-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-5-(thiophen-2-ylmethylamino)benzamide
CID 26224528
N-(pyridin-2-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8880625

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110829020) is 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is Cc1cccnc1N(CC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cccs1.
What is the InChIKey of 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is AOTLVXMJHCVROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-18-7-5-11-24-23(18)25(16-20-9-6-14-30-20)17-22(27)19-8-4-10-21(15-19)31(28,29)26-12-2-3-13-26/h4-11,14-15H,2-3,12-13,16-17H2,1H3.
What are the key properties of 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 455.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110829020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).