N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H24FN3OS — CID 126793713

IUPACN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccc(F)cc2C1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C19H24FN3OS/c1-12(17-22-16(11-25-17)19(2,3)4)21-18(24)23-8-7-13-5-6-15(20)9-14(13)10-23/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,21,24)
InChIKeyVDCDXKYWLHKJPN-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.41
Rot. Bonds2

About N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 126793713) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID126793713
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC NameN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccc(F)cc2C1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C19H24FN3OS/c1-12(17-22-16(11-25-17)19(2,3)4)21-18(24)23-8-7-13-5-6-15(20)9-14(13)10-23/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,21,24)
InChIKeyVDCDXKYWLHKJPN-UHFFFAOYSA-N
XLogP4.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-N-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126778493
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
(2R,5R)-N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2,5-dimethylpiperidine-1-carboxamide
CID 99812562
N-[(1R)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 95614454
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110028319
2-[1-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380008
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]acetamide
CID 119036336
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide
CID 56782260
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
2-[1-[(3-methylpiperidine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374459
5-chloro-7-fluoro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128738393

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 126793713) is N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(NC(=O)N1CCc2ccc(F)cc2C1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VDCDXKYWLHKJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-12(17-22-16(11-25-17)19(2,3)4)21-18(24)23-8-7-13-5-6-15(20)9-14(13)10-23/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,21,24).
What are the key properties of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 126793713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).