N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide

C23H29N3O2S — CID 86933683

IUPACN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide
SMILESCN(C)CC(=O)Nc1cccc(CNC(=O)C2(Sc3ccccc3)CCCC2)c1
InChIInChI=1S/C23H29N3O2S/c1-26(2)17-21(27)25-19-10-8-9-18(15-19)16-24-22(28)23(13-6-7-14-23)29-20-11-4-3-5-12-20/h3-5,8-12,15H,6-7,13-14,16-17H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyIGMATJDGQSQYFZ-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.91
Rot. Bonds8

About N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide

N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide (PubChem CID 86933683) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide
PubChem CID86933683
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide
SMILESCN(C)CC(=O)Nc1cccc(CNC(=O)C2(Sc3ccccc3)CCCC2)c1
InChIInChI=1S/C23H29N3O2S/c1-26(2)17-21(27)25-19-10-8-9-18(15-19)16-24-22(28)23(13-6-7-14-23)29-20-11-4-3-5-12-20/h3-5,8-12,15H,6-7,13-14,16-17H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyIGMATJDGQSQYFZ-UHFFFAOYSA-N
XLogP3.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(1-phenylsulfanylcyclopentanecarbonyl)amino]phenyl]acetic acid
CID 119351837
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314
1-amino-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]cyclopentane-1-carboxamide
CID 119334714
N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 55869460
2-(dimethylamino)-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111126312
4-(4-tert-butylphenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
CID 86883417
2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 86895610
N-[(3-acetamidophenyl)methyl]-1-aminocyclopentane-1-carboxamide;hydrochloride
CID 119280076
1-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119301492
2-(dimethylamino)-N-(3-hydroxyphenyl)acetamide
CID 103846180
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 55797255
2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 109409303

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide?
The IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide (CID 86933683) is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide is CN(C)CC(=O)Nc1cccc(CNC(=O)C2(Sc3ccccc3)CCCC2)c1.
What is the InChIKey of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide?
The InChIKey is IGMATJDGQSQYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-26(2)17-21(27)25-19-10-8-9-18(15-19)16-24-22(28)23(13-6-7-14-23)29-20-11-4-3-5-12-20/h3-5,8-12,15H,6-7,13-14,16-17H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide?
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-phenylsulfanylcyclopentane-1-carboxamide is sourced from PubChem (CID 86933683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).