3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one

C21H28N4OS — CID 30826197

IUPAC3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C21H28N4OS/c26-18(9-8-15-4-1-2-5-15)24-10-12-25(13-11-24)20-19-16-6-3-7-17(16)27-21(19)23-14-22-20/h14-15H,1-13H2
InChIKeyYTKUSTPBGVVDFM-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.80
Rot. Bonds4

About 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one (PubChem CID 30826197) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
PubChem CID30826197
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C21H28N4OS/c26-18(9-8-15-4-1-2-5-15)24-10-12-25(13-11-24)20-19-16-6-3-7-17(16)27-21(19)23-14-22-20/h14-15H,1-13H2
InChIKeyYTKUSTPBGVVDFM-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
N-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]cyclohexanecarboxamide
CID 133276960
2-(4-chlorophenyl)-3-(cyclopentylamino)-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 162656677
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
(4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 30807146
N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]acetamide
CID 133274961
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
12-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133391291

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one (CID 30826197) is 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one is O=C(CCC1CCCC1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one?
The InChIKey is YTKUSTPBGVVDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-18(9-8-15-4-1-2-5-15)24-10-12-25(13-11-24)20-19-16-6-3-7-17(16)27-21(19)23-14-22-20/h14-15H,1-13H2.
What are the key properties of 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one has a molecular weight of 384.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 30826197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).