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

C23H25N5O3S — CID 3212858

IUPAC[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C23H25N5O3S/c1-14-6-7-18-19(12-14)32-22-20(18)21(24-15(2)25-22)26-8-10-27(11-9-26)23(29)16-4-3-5-17(13-16)28(30)31/h3-5,13-14H,6-12H2,1-2H3
InChIKeyOSTGDLQRNINRHA-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.00
Rot. Bonds3

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

[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 3212858) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID3212858
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C23H25N5O3S/c1-14-6-7-18-19(12-14)32-22-20(18)21(24-15(2)25-22)26-8-10-27(11-9-26)23(29)16-4-3-5-17(13-16)28(30)31/h3-5,13-14H,6-12H2,1-2H3
InChIKeyOSTGDLQRNINRHA-UHFFFAOYSA-N
XLogP4.00
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799616
[4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42799596
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 93117906
cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466569
[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42799669
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
4-[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 1452133
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3212859
1,3-benzodioxol-5-yl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799625
(4-fluorophenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118073

Frequently Asked Questions

What is the IUPAC name of [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 3212858) is [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is OSTGDLQRNINRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-14-6-7-18-19(12-14)32-22-20(18)21(24-15(2)25-22)26-8-10-27(11-9-26)23(29)16-4-3-5-17(13-16)28(30)31/h3-5,13-14H,6-12H2,1-2H3.
What are the key properties of [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 451.55 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 3212858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).