N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C16H21NO2S — CID 111470169

IUPACN-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCC1(O)CCCC1)C1SCCc2ccccc21
InChIInChI=1S/C16H21NO2S/c18-15(17-11-16(19)8-3-4-9-16)14-13-6-2-1-5-12(13)7-10-20-14/h1-2,5-6,14,19H,3-4,7-11H2,(H,17,18)
InChIKeyCMQSHSUGLLXDAQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.44
Rot. Bonds3

About N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 111470169) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID111470169
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCC1(O)CCCC1)C1SCCc2ccccc21
InChIInChI=1S/C16H21NO2S/c18-15(17-11-16(19)8-3-4-9-16)14-13-6-2-1-5-12(13)7-10-20-14/h1-2,5-6,14,19H,3-4,7-11H2,(H,17,18)
InChIKeyCMQSHSUGLLXDAQ-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-hydroxycyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 111485874
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 65106578
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470364
N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119464012
1-(2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936507
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262406
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 111470169) is N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NCC1(O)CCCC1)C1SCCc2ccccc21.
What is the InChIKey of N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is CMQSHSUGLLXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c18-15(17-11-16(19)8-3-4-9-16)14-13-6-2-1-5-12(13)7-10-20-14/h1-2,5-6,14,19H,3-4,7-11H2,(H,17,18).
What are the key properties of N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 111470169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).