N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

C19H18Cl2N4OS — CID 68763771

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C19H17ClN4OS.ClH/c20-16-3-1-2-12(8-16)9-17-23-24-19(26-17)22-18(25)14-4-5-15-11-21-7-6-13(15)10-14;/h1-5,8,10,21H,6-7,9,11H2,(H,22,24,25);1H
InChIKeyBGQZDJMBUVEGGV-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.10
Rot. Bonds4

About N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (PubChem CID 68763771) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
PubChem CID68763771
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C19H17ClN4OS.ClH/c20-16-3-1-2-12(8-16)9-17-23-24-19(26-17)22-18(25)14-4-5-15-11-21-7-6-13(15)10-14;/h1-5,8,10,21H,6-7,9,11H2,(H,22,24,25);1H
InChIKeyBGQZDJMBUVEGGV-UHFFFAOYSA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (CID 68763771) is N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is Cl.O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc2c(c1)CCNC2.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is BGQZDJMBUVEGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS.ClH/c20-16-3-1-2-12(8-16)9-17-23-24-19(26-17)22-18(25)14-4-5-15-11-21-7-6-13(15)10-14;/h1-5,8,10,21H,6-7,9,11H2,(H,22,24,25);1H.
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 421.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 68763771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).