N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C17H20ClN3OS — CID 119290956

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc2c(s1)CCCC2)C1Cc2ccccc2CN1
InChIInChI=1S/C17H19N3OS.ClH/c21-16(14-9-11-5-1-2-6-12(11)10-18-14)20-17-19-13-7-3-4-8-15(13)22-17;/h1-2,5-6,14,18H,3-4,7-10H2,(H,19,20,21);1H
InChIKeyKYQUZGWQVOATMS-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.10
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 119290956) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID119290956
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc2c(s1)CCCC2)C1Cc2ccccc2CN1
InChIInChI=1S/C17H19N3OS.ClH/c21-16(14-9-11-5-1-2-6-12(11)10-18-14)20-17-19-13-7-3-4-8-15(13)22-17;/h1-2,5-6,14,18H,3-4,7-10H2,(H,19,20,21);1H
InChIKeyKYQUZGWQVOATMS-UHFFFAOYSA-N
XLogP3.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(3S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896386
(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119290959
N-(1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43185858
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 54968732
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 54968780
(3R)-N-(4-acetyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 64557137
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107641825
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)morpholine-3-carboxamide
CID 119700429
N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119270533
N-(1,2-oxazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62902385
(3R)-N-(1,2-oxazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 55130680
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 119290956) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is Cl.O=C(Nc1nc2c(s1)CCCC2)C1Cc2ccccc2CN1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is KYQUZGWQVOATMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.ClH/c21-16(14-9-11-5-1-2-6-12(11)10-18-14)20-17-19-13-7-3-4-8-15(13)22-17;/h1-2,5-6,14,18H,3-4,7-10H2,(H,19,20,21);1H.
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 349.89 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 119290956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).