2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

C23H30N2O4S — CID 86903702

IUPAC2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESO=C(CN(CCCO)C(c1ccccc1)c1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C23H30N2O4S/c26-14-7-13-25(17-22(27)24-16-19-12-15-30(28,29)18-19)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,23,26H,7,12-18H2,(H,24,27)
InChIKeyCTHPIOAKZJMLEL-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.01
Rot. Bonds10

About 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (PubChem CID 86903702) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
PubChem CID86903702
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESO=C(CN(CCCO)C(c1ccccc1)c1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C23H30N2O4S/c26-14-7-13-25(17-22(27)24-16-19-12-15-30(28,29)18-19)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,23,26H,7,12-18H2,(H,24,27)
InChIKeyCTHPIOAKZJMLEL-UHFFFAOYSA-N
XLogP2.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
2-[benzhydryl(3-hydroxypropyl)amino]-N-(3-phenylpropyl)acetamide
CID 56584229
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
N-[(1,1-dioxothiolan-3-yl)methyl]-5-hydroxypentanamide
CID 79210223
2-[benzhydryl(3-hydroxypropyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 56514413
2-[benzhydryl(3-hydroxypropyl)amino]-N-(2-methylcyclohexyl)acetamide
CID 56513235
2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 94190311
2-[benzhydryl(3-hydroxypropyl)amino]-N-pentan-3-ylacetamide
CID 56584158
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993

Frequently Asked Questions

What is the IUPAC name of 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The IUPAC name of 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (CID 86903702) is 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is O=C(CN(CCCO)C(c1ccccc1)c1ccccc1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The InChIKey is CTHPIOAKZJMLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c26-14-7-13-25(17-22(27)24-16-19-12-15-30(28,29)18-19)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,23,26H,7,12-18H2,(H,24,27).
What are the key properties of 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is sourced from PubChem (CID 86903702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).