N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane

C24H27FN4O2S2 — CID 167635701

IUPACN-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)N3CCCn4nc(C)c(c43)[C@@H]2c2ccc(F)cc2)c1.S.S
InChIInChI=1S/C24H23FN4O2.2H2S/c1-14-5-3-6-17(13-14)22(30)26-21-20(16-7-9-18(25)10-8-16)19-15(2)27-29-12-4-11-28(23(19)29)24(21)31;;/h3,5-10,13,20-21H,4,11-12H2,1-2H3,(H,26,30);2*1H2/t20-,21-;;/m0../s1
InChIKeyOLFUNQMQGWZIGU-HRIAXCGHSA-N
MW486.64 g/mol
LogP3.55
Rot. Bonds3

About N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane

N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane (PubChem CID 167635701) has the molecular formula C24H27FN4O2S2 and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane.

Molecular Properties

Compound NameN-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane
PubChem CID167635701
Molecular FormulaC24H27FN4O2S2
Molecular Weight486.64 g/mol
Exact Mass486.16
IUPAC NameN-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)N3CCCn4nc(C)c(c43)[C@@H]2c2ccc(F)cc2)c1.S.S
InChIInChI=1S/C24H23FN4O2.2H2S/c1-14-5-3-6-17(13-14)22(30)26-21-20(16-7-9-18(25)10-8-16)19-15(2)27-29-12-4-11-28(23(19)29)24(21)31;;/h3,5-10,13,20-21H,4,11-12H2,1-2H3,(H,26,30);2*1H2/t20-,21-;;/m0../s1
InChIKeyOLFUNQMQGWZIGU-HRIAXCGHSA-N
XLogP3.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane
CID 167690112
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-7-(2-oxopropyl)-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155562252
N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242427
N-[(4S,5S)-1,4-bis(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242094
N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
CID 167649698
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
CID 167545037
N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
CID 155424516
N-[(4S,5S)-7-cyclobutyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424315
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide
CID 155424118
(4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167602793
N-[1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-3-methylbenzamide
CID 136522257
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide
CID 167658361

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane?
The IUPAC name of N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane (CID 167635701) is N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane.
What is the SMILES notation for N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane?
The canonical SMILES for N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane is Cc1cccc(C(=O)N[C@@H]2C(=O)N3CCCn4nc(C)c(c43)[C@@H]2c2ccc(F)cc2)c1.S.S.
What is the InChIKey of N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane?
The InChIKey is OLFUNQMQGWZIGU-HRIAXCGHSA-N. The full InChI is InChI=1S/C24H23FN4O2.2H2S/c1-14-5-3-6-17(13-14)22(30)26-21-20(16-7-9-18(25)10-8-16)19-15(2)27-29-12-4-11-28(23(19)29)24(21)31;;/h3,5-10,13,20-21H,4,11-12H2,1-2H3,(H,26,30);2*1H2/t20-,21-;;/m0../s1.
What are the key properties of N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane?
N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane has a molecular weight of 486.64 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane is sourced from PubChem (CID 167635701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).