8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C14H15ClN4OS — CID 128683477

IUPAC8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nnsc1CNC(=O)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C14H15ClN4OS/c1-9-13(21-18-17-9)7-16-14(20)19-6-5-10-3-2-4-12(15)11(10)8-19/h2-4H,5-8H2,1H3,(H,16,20)
InChIKeyQVDMMHKXZSFUKF-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.77
Rot. Bonds2

About 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 128683477) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID128683477
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nnsc1CNC(=O)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C14H15ClN4OS/c1-9-13(21-18-17-9)7-16-14(20)19-6-5-10-3-2-4-12(15)11(10)8-19/h2-4H,5-8H2,1H3,(H,16,20)
InChIKeyQVDMMHKXZSFUKF-UHFFFAOYSA-N
XLogP2.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-7-fluoro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128738393
6-chloro-N-[1-(1,2,3-thiadiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
CID 128738323
N-[(2-chloro-6-methylphenyl)methyl]-1-(4-methylthiadiazol-5-yl)ethenamine
CID 68349922
N'-[1-(2-chlorophenyl)ethyl]-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]urea
CID 119070030
3-[(1R)-1-(2-chlorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea
CID 126444709
3-[(1S)-1-(2-chlorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea
CID 126444710
6-ethyl-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138010382

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 128683477) is 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nnsc1CNC(=O)N1CCc2cccc(Cl)c2C1.
What is the InChIKey of 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QVDMMHKXZSFUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-9-13(21-18-17-9)7-16-14(20)19-6-5-10-3-2-4-12(15)11(10)8-19/h2-4H,5-8H2,1H3,(H,16,20).
What are the key properties of 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 322.82 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 128683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).