N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C17H26N2O3S — CID 56722053

IUPACN-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(NCC1CCN(C(CO)CO)C1)c1scc2c1CCCC2
InChIInChI=1S/C17H26N2O3S/c20-9-14(10-21)19-6-5-12(8-19)7-18-17(22)16-15-4-2-1-3-13(15)11-23-16/h11-12,14,20-21H,1-10H2,(H,18,22)
InChIKeyWUASDQVLSOPCHD-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.03
Rot. Bonds6

About N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 56722053) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID56722053
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(NCC1CCN(C(CO)CO)C1)c1scc2c1CCCC2
InChIInChI=1S/C17H26N2O3S/c20-9-14(10-21)19-6-5-12(8-19)7-18-17(22)16-15-4-2-1-3-13(15)11-23-16/h11-12,14,20-21H,1-10H2,(H,18,22)
InChIKeyWUASDQVLSOPCHD-UHFFFAOYSA-N
XLogP1.03
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 95230640
3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 63801457
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodothiophene-3-carboxamide
CID 78950614
2-oxo-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-pyridine-4-carboxamide
CID 103764726
4-bromo-3-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 115770297
N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 91761934
4-ethyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiadiazole-5-carboxamide
CID 47082393
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylthiophene-2-carboxamide
CID 60567051
5-iodo-N-[(1-methylpiperidin-4-yl)methyl]thiophene-3-carboxamide
CID 78949608
5-[(2-cyanophenoxy)methyl]-N-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]furan-2-carboxamide
CID 52512133
4-amino-3,5-difluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 63185116
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 56722053) is N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is O=C(NCC1CCN(C(CO)CO)C1)c1scc2c1CCCC2.
What is the InChIKey of N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is WUASDQVLSOPCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c20-9-14(10-21)19-6-5-12(8-19)7-18-17(22)16-15-4-2-1-3-13(15)11-23-16/h11-12,14,20-21H,1-10H2,(H,18,22).
What are the key properties of N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 338.47 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 56722053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).