3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide

C20H27N3OS — CID 119107315

IUPAC3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
SMILESCc1ccc(CNC(C)CC(=O)Nc2cccc(N3CCCC3)c2)s1
InChIInChI=1S/C20H27N3OS/c1-15(21-14-19-9-8-16(2)25-19)12-20(24)22-17-6-5-7-18(13-17)23-10-3-4-11-23/h5-9,13,15,21H,3-4,10-12,14H2,1-2H3,(H,22,24)
InChIKeySLOJHEQTMGACCO-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.16
Rot. Bonds7

About 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide

3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide (PubChem CID 119107315) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
PubChem CID119107315
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
SMILESCc1ccc(CNC(C)CC(=O)Nc2cccc(N3CCCC3)c2)s1
InChIInChI=1S/C20H27N3OS/c1-15(21-14-19-9-8-16(2)25-19)12-20(24)22-17-6-5-7-18(13-17)23-10-3-4-11-23/h5-9,13,15,21H,3-4,10-12,14H2,1-2H3,(H,22,24)
InChIKeySLOJHEQTMGACCO-UHFFFAOYSA-N
XLogP4.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylphenyl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107329
3-(pyridin-4-ylmethylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107312
3-[(3,5-dimethoxyphenyl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107334
3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
CID 119872888
2-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 54862520
3-(4-methoxyphenyl)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 110618601
4-(propan-2-ylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 60928577
6-[[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]amino]pyridine-2-carboxylic acid
CID 122054475
1-amino-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119872902
5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride
CID 120645944
N-[3-(azepan-1-yl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704662
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide (CID 119107315) is 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide is Cc1ccc(CNC(C)CC(=O)Nc2cccc(N3CCCC3)c2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide?
The InChIKey is SLOJHEQTMGACCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15(21-14-19-9-8-16(2)25-19)12-20(24)22-17-6-5-7-18(13-17)23-10-3-4-11-23/h5-9,13,15,21H,3-4,10-12,14H2,1-2H3,(H,22,24).
What are the key properties of 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide?
3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide has a molecular weight of 357.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide is sourced from PubChem (CID 119107315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).