(1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

C18H23N3OS — CID 96562614

IUPAC(1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCCCN(Cc1cnn(C)c1)C(=O)[C@H]1SCCc2ccccc21
InChIInChI=1S/C18H23N3OS/c1-3-9-21(13-14-11-19-20(2)12-14)18(22)17-16-7-5-4-6-15(16)8-10-23-17/h4-7,11-12,17H,3,8-10,13H2,1-2H3/t17-/m0/s1
InChIKeyAHEVAWSYPZWQRF-KRWDZBQOSA-N
MW329.47 g/mol
LogP3.19
Rot. Bonds5

About (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 96562614) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID96562614
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCCCN(Cc1cnn(C)c1)C(=O)[C@H]1SCCc2ccccc21
InChIInChI=1S/C18H23N3OS/c1-3-9-21(13-14-11-19-20(2)12-14)18(22)17-16-7-5-4-6-15(16)8-10-23-17/h4-7,11-12,17H,3,8-10,13H2,1-2H3/t17-/m0/s1
InChIKeyAHEVAWSYPZWQRF-KRWDZBQOSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetamide
CID 72898443
2-fluoro-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzamide
CID 86779207
N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119532727
N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995052
(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
CID 125120913
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetamide
CID 96523121
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995254
3-[(1-methylpyrazol-4-yl)methyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 111799415
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-ethyl-2-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 111537345
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 110003994
N-butyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-phenyl-2,3-dihydro-1H-indol-3-yl)acetamide
CID 142134004

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 96562614) is (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is CCCN(Cc1cnn(C)c1)C(=O)[C@H]1SCCc2ccccc21.
What is the InChIKey of (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is AHEVAWSYPZWQRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-3-9-21(13-14-11-19-20(2)12-14)18(22)17-16-7-5-4-6-15(16)8-10-23-17/h4-7,11-12,17H,3,8-10,13H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-methylpyrazol-4-yl)methyl]-N-propyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 96562614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).