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

C21H28N4OS — CID 133276960

IUPACN-[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
SMILESO=C(NC1CCN(c2ncnc3sc4c(c23)CCC4)CC1)C1CCCCC1
InChIInChI=1S/C21H28N4OS/c26-20(14-5-2-1-3-6-14)24-15-9-11-25(12-10-15)19-18-16-7-4-8-17(16)27-21(18)23-13-22-19/h13-15H,1-12H2,(H,24,26)
InChIKeyZGBAPNRUPUWKPR-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.85
Rot. Bonds3

About 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

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 (PubChem CID 133276960) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID133276960
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-[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
SMILESO=C(NC1CCN(c2ncnc3sc4c(c23)CCC4)CC1)C1CCCCC1
InChIInChI=1S/C21H28N4OS/c26-20(14-5-2-1-3-6-14)24-15-9-11-25(12-10-15)19-18-16-7-4-8-17(16)27-21(18)23-13-22-19/h13-15H,1-12H2,(H,24,26)
InChIKeyZGBAPNRUPUWKPR-UHFFFAOYSA-N
XLogP3.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
CID 128948618
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
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
(3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide
CID 51961148
[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea
CID 97085354
[(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
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
N-cyclopentyl-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 46362791
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
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
N-cycloheptyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 20929218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CCN(c2ncnc3sc4c(c23)CCC4)CC1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is ZGBAPNRUPUWKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-20(14-5-2-1-3-6-14)24-15-9-11-25(12-10-15)19-18-16-7-4-8-17(16)27-21(18)23-13-22-19/h13-15H,1-12H2,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 384.55 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133276960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).