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

C27H32ClN5OS — CID 162656677

IUPAC2-(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
SMILESO=C(C(CNC1CCCC1)c1ccc(Cl)cc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C27H32ClN5OS/c28-19-10-8-18(9-11-19)22(16-29-20-4-1-2-5-20)27(34)33-14-12-32(13-15-33)25-24-21-6-3-7-23(21)35-26(24)31-17-30-25/h8-11,17,20,22,29H,1-7,12-16H2
InChIKeyITMQOKBFZDOCGE-UHFFFAOYSA-N
MW510.11 g/mol
LogP4.80
Rot. Bonds6

About 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

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 (PubChem CID 162656677) has the molecular formula C27H32ClN5OS and a molecular weight of 510.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162656677
Molecular FormulaC27H32ClN5OS
Molecular Weight510.11 g/mol
Exact Mass509.20
IUPAC Name2-(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
SMILESO=C(C(CNC1CCCC1)c1ccc(Cl)cc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C27H32ClN5OS/c28-19-10-8-18(9-11-19)22(16-29-20-4-1-2-5-20)27(34)33-14-12-32(13-15-33)25-24-21-6-3-7-23(21)35-26(24)31-17-30-25/h8-11,17,20,22,29H,1-7,12-16H2
InChIKeyITMQOKBFZDOCGE-UHFFFAOYSA-N
XLogP4.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.11
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
CID 162660011
2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
CID 162667716
(2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59671179
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
(2S)-2-(4-chlorophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59671182
[(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
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
(2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one
CID 118327420
3-[(1-acetylpiperidin-4-yl)amino]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67339828
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
4-chloro-N'-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]benzohydrazide
CID 4811733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C(CNC1CCCC1)c1ccc(Cl)cc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 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?
The InChIKey is ITMQOKBFZDOCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5OS/c28-19-10-8-18(9-11-19)22(16-29-20-4-1-2-5-20)27(34)33-14-12-32(13-15-33)25-24-21-6-3-7-23(21)35-26(24)31-17-30-25/h8-11,17,20,22,29H,1-7,12-16H2.
What are the key properties of 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?
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 has a molecular weight of 510.11 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162656677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).