6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C14H15ClN4OS — CID 128738323

IUPAC6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2cc(Cl)ccc2C1)c1csnn1
InChIInChI=1S/C14H15ClN4OS/c1-9(13-8-21-18-17-13)16-14(20)19-5-4-10-6-12(15)3-2-11(10)7-19/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,20)
InChIKeyAPECPQUUDCRSEG-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.02
Rot. Bonds2

About 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 128738323) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID128738323
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2cc(Cl)ccc2C1)c1csnn1
InChIInChI=1S/C14H15ClN4OS/c1-9(13-8-21-18-17-13)16-14(20)19-5-4-10-6-12(15)3-2-11(10)7-19/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,20)
InChIKeyAPECPQUUDCRSEG-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 128738323) is 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(NC(=O)N1CCc2cc(Cl)ccc2C1)c1csnn1.
What is the InChIKey of 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is APECPQUUDCRSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-9(13-8-21-18-17-13)16-14(20)19-5-4-10-6-12(15)3-2-11(10)7-19/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,20).
What are the key properties of 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 322.82 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 128738323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).