[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

C27H33N5O3S2 — CID 1434984

IUPAC[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C27H33N5O3S2/c1-19-28-25(24-22-7-3-4-8-23(22)36-26(24)29-19)30-15-17-31(18-16-30)27(33)20-9-11-21(12-10-20)37(34,35)32-13-5-2-6-14-32/h9-12H,2-8,13-18H2,1H3
InChIKeyOXXPCZDIVCDKNZ-UHFFFAOYSA-N
MW539.73 g/mol
LogP4.02
Rot. Bonds4

About [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 1434984) has the molecular formula C27H33N5O3S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID1434984
Molecular FormulaC27H33N5O3S2
Molecular Weight539.73 g/mol
Exact Mass539.20
IUPAC Name[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C27H33N5O3S2/c1-19-28-25(24-22-7-3-4-8-23(22)36-26(24)29-19)30-15-17-31(18-16-30)27(33)20-9-11-21(12-10-20)37(34,35)32-13-5-2-6-14-32/h9-12H,2-8,13-18H2,1H3
InChIKeyOXXPCZDIVCDKNZ-UHFFFAOYSA-N
XLogP4.02
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.73
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46817485
10-methyl-12-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 18777439
2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
(4-nitrophenyl)-[4-(5-propan-2-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42803068
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
10-methyl-12-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 55347003
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42803420

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (CID 1434984) is [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is Cc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is OXXPCZDIVCDKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S2/c1-19-28-25(24-22-7-3-4-8-23(22)36-26(24)29-19)30-15-17-31(18-16-30)27(33)20-9-11-21(12-10-20)37(34,35)32-13-5-2-6-14-32/h9-12H,2-8,13-18H2,1H3.
What are the key properties of [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 539.73 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 1434984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).