(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H19N3OS — CID 136584999

IUPAC(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1Cc2ccccc2CN1Cc1ccns1
InChIInChI=1S/C17H19N3OS/c21-17(19-14-5-6-14)16-9-12-3-1-2-4-13(12)10-20(16)11-15-7-8-18-22-15/h1-4,7-8,14,16H,5-6,9-11H2,(H,19,21)/t16-/m0/s1
InChIKeyCAJSJLVRQUZPLH-INIZCTEOSA-N
MW313.43 g/mol
LogP2.35
Rot. Bonds4

About (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 136584999) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID136584999
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1Cc2ccccc2CN1Cc1ccns1
InChIInChI=1S/C17H19N3OS/c21-17(19-14-5-6-14)16-9-12-3-1-2-4-13(12)10-20(16)11-15-7-8-18-22-15/h1-4,7-8,14,16H,5-6,9-11H2,(H,19,21)/t16-/m0/s1
InChIKeyCAJSJLVRQUZPLH-INIZCTEOSA-N
XLogP2.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-cyclopropyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146134701
2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45146950
2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50973049
2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875200
(3S)-2-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895990
(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167949850
2-[(4-hydroxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361981
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30769303
(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99929515
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 136584999) is (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NC1CC1)[C@@H]1Cc2ccccc2CN1Cc1ccns1.
What is the InChIKey of (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CAJSJLVRQUZPLH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17(19-14-5-6-14)16-9-12-3-1-2-4-13(12)10-20(16)11-15-7-8-18-22-15/h1-4,7-8,14,16H,5-6,9-11H2,(H,19,21)/t16-/m0/s1.
What are the key properties of (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 136584999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).