N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H25ClN4S — CID 134115903

IUPACN-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESClc1nc(NC2CCN(Cc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H25ClN4S/c23-22-25-20(19-17-8-4-5-9-18(17)28-21(19)26-22)24-16-10-12-27(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,24,25,26)
InChIKeyZJFLMPRFOMNIGQ-UHFFFAOYSA-N
MW412.99 g/mol
LogP5.30
Rot. Bonds4

About N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 134115903) has the molecular formula C22H25ClN4S and a molecular weight of 412.99 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID134115903
Molecular FormulaC22H25ClN4S
Molecular Weight412.99 g/mol
Exact Mass412.15
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESClc1nc(NC2CCN(Cc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H25ClN4S/c23-22-25-20(19-17-8-4-5-9-18(17)28-21(19)26-22)24-16-10-12-27(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,24,25,26)
InChIKeyZJFLMPRFOMNIGQ-UHFFFAOYSA-N
XLogP5.30
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-chloro-N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 90287286
N-[(3R)-1-benzylpyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9109166
2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066247
N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42792267
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
N-(1-benzylpiperidin-1-ium-4-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2101157
4-N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;methane
CID 161311933
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
CID 42792279
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373
2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133296002
6-azaspiro[2.5]octane;10-chloro-N-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane
CID 144667797

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 134115903) is N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Clc1nc(NC2CCN(Cc3ccccc3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZJFLMPRFOMNIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4S/c23-22-25-20(19-17-8-4-5-9-18(17)28-21(19)26-22)24-16-10-12-27(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,24,25,26).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 412.99 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134115903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).