[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

C32H36N4OS — CID 42803420

IUPAC[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
SMILESCCCCc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C32H36N4OS/c1-2-3-14-28-33-30(29-26-12-8-5-9-13-27(26)38-31(29)34-28)35-19-21-36(22-20-35)32(37)25-17-15-24(16-18-25)23-10-6-4-7-11-23/h4,6-7,10-11,15-18H,2-3,5,8-9,12-14,19-22H2,1H3
InChIKeyLOGBOVCTGBRCHO-UHFFFAOYSA-N
MW524.73 g/mol
LogP6.93
Rot. Bonds6

About [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

[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 (PubChem CID 42803420) has the molecular formula C32H36N4OS and a molecular weight of 524.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID42803420
Molecular FormulaC32H36N4OS
Molecular Weight524.73 g/mol
Exact Mass524.26
IUPAC Name[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
SMILESCCCCc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C32H36N4OS/c1-2-3-14-28-33-30(29-26-12-8-5-9-13-27(26)38-31(29)34-28)35-19-21-36(22-20-35)32(37)25-17-15-24(16-18-25)23-10-6-4-7-11-23/h4,6-7,10-11,15-18H,2-3,5,8-9,12-14,19-22H2,1H3
InChIKeyLOGBOVCTGBRCHO-UHFFFAOYSA-N
XLogP6.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

(3-bromophenyl)-[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]methanone
CID 42803424
(2-bromophenyl)-[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799594
1-[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]butan-1-one
CID 42803411
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93117903
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 42799592
[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
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799871
[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 93118213
[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
cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935
[4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42799596

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of [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?
The InChIKey is LOGBOVCTGBRCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4OS/c1-2-3-14-28-33-30(29-26-12-8-5-9-13-27(26)38-31(29)34-28)35-19-21-36(22-20-35)32(37)25-17-15-24(16-18-25)23-10-6-4-7-11-23/h4,6-7,10-11,15-18H,2-3,5,8-9,12-14,19-22H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 524.73 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 42803420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).