(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

C25H29N5O3S — CID 42803068

IUPAC(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
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C25H29N5O3S/c1-16(2)22-26-23(21-19-6-4-3-5-7-20(19)34-24(21)27-22)28-12-14-29(15-13-28)25(31)17-8-10-18(11-9-17)30(32)33/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyFKAIBERCEIUDHN-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.95
Rot. Bonds4

About (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

(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 (PubChem CID 42803068) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42803068
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(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
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C25H29N5O3S/c1-16(2)22-26-23(21-19-6-4-3-5-7-20(19)34-24(21)27-22)28-12-14-29(15-13-28)25(31)17-8-10-18(11-9-17)30(32)33/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyFKAIBERCEIUDHN-UHFFFAOYSA-N
XLogP4.95
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.95
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'}

Analyze (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 with MolForge

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Related Compounds

[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799479
[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 93122735
5-propan-2-yl-3-pyrrolidin-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 24716007
[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42800119
[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-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
[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 93122758
[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
[4-[5-[(2S)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 93122717
(4-butylphenyl)-[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 93118137
[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 133461092

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of (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?
The InChIKey is FKAIBERCEIUDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-16(2)22-26-23(21-19-6-4-3-5-7-20(19)34-24(21)27-22)28-12-14-29(15-13-28)25(31)17-8-10-18(11-9-17)30(32)33/h8-11,16H,3-7,12-15H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 479.61 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42803068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).