N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide

C22H22N6O2S2 — CID 3193254

IUPACN'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide
SMILESO=C(CSc1nnc2c3c(-c4ccccc4)csc3ncn12)NNC(=O)C1CCCCC1
InChIInChI=1S/C22H22N6O2S2/c29-17(24-26-20(30)15-9-5-2-6-10-15)12-32-22-27-25-19-18-16(14-7-3-1-4-8-14)11-31-21(18)23-13-28(19)22/h1,3-4,7-8,11,13,15H,2,5-6,9-10,12H2,(H,24,29)(H,26,30)
InChIKeyFOCXVICKBPVSGK-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.83
Rot. Bonds5

About N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide

N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide (PubChem CID 3193254) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide.

Molecular Properties

Compound NameN'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide
PubChem CID3193254
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC NameN'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide
SMILESO=C(CSc1nnc2c3c(-c4ccccc4)csc3ncn12)NNC(=O)C1CCCCC1
InChIInChI=1S/C22H22N6O2S2/c29-17(24-26-20(30)15-9-5-2-6-10-15)12-32-22-27-25-19-18-16(14-7-3-1-4-8-14)11-31-21(18)23-13-28(19)22/h1,3-4,7-8,11,13,15H,2,5-6,9-10,12H2,(H,24,29)(H,26,30)
InChIKeyFOCXVICKBPVSGK-UHFFFAOYSA-N
XLogP3.83
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
CID 3672827
1-(2,6-dimethylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
CID 3193249
N-naphthalen-1-yl-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1430316
2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid
CID 43811775
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone
CID 1464120
N'-(2-phenylsulfanylacetyl)cyclohexanecarbohydrazide
CID 2122299
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
2-[(13-tert-butyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3193232
N'-[2-(2-phenylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 3465565
N-benzyl-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3844323
(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 9267463
N-cyclohexyl-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
CID 1173057

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
The IUPAC name of N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide (CID 3193254) is N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide.
What is the SMILES notation for N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
The canonical SMILES for N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide is O=C(CSc1nnc2c3c(-c4ccccc4)csc3ncn12)NNC(=O)C1CCCCC1.
What is the InChIKey of N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
The InChIKey is FOCXVICKBPVSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c29-17(24-26-20(30)15-9-5-2-6-10-15)12-32-22-27-25-19-18-16(14-7-3-1-4-8-14)11-31-21(18)23-13-28(19)22/h1,3-4,7-8,11,13,15H,2,5-6,9-10,12H2,(H,24,29)(H,26,30).
What are the key properties of N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide has a molecular weight of 466.59 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide is sourced from PubChem (CID 3193254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).