N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide

C17H13F3N6O2S — CID 58712670

IUPACN-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCNc1nc2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C17H13F3N6O2S/c1-21-13-10-12(26(2)7-22-10)11-15(24-13)29-16(23-11)25-14(27)8-3-5-9(6-4-8)28-17(18,19)20/h3-7H,1-2H3,(H,21,24)(H,23,25,27)
InChIKeySAZXZOBLBKEQIP-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.77
Rot. Bonds4

About N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide

N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 58712670) has the molecular formula C17H13F3N6O2S and a molecular weight of 422.39 g/mol. Its IUPAC name is N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide
PubChem CID58712670
Molecular FormulaC17H13F3N6O2S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC NameN-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCNc1nc2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C17H13F3N6O2S/c1-21-13-10-12(26(2)7-22-10)11-15(24-13)29-16(23-11)25-14(27)8-3-5-9(6-4-8)28-17(18,19)20/h3-7H,1-2H3,(H,21,24)(H,23,25,27)
InChIKeySAZXZOBLBKEQIP-UHFFFAOYSA-N
XLogP3.77
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
CID 16660470
5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
CID 134207727
4-[({3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-c]pyridin-2-yl}sulfanyl)methyl]-N-[(thiophen-2-yl)methyl]benzamide
CID 16011554
4-methoxy-N-(5-methyl-2-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzamide
CID 155556134
4-(111C)methoxy-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
CID 56924756
N-[5-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-4-phenyl-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 72197515
4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083923
N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 22729608
N-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-4-(trifluoromethoxy)benzamide
CID 22729629
N-[2-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 22729638
12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58801392
3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58801450

Frequently Asked Questions

What is the IUPAC name of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide (CID 58712670) is N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide is CNc1nc2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c2c1ncn2C.
What is the InChIKey of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SAZXZOBLBKEQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2S/c1-21-13-10-12(26(2)7-22-10)11-15(24-13)29-16(23-11)25-14(27)8-3-5-9(6-4-8)28-17(18,19)20/h3-7H,1-2H3,(H,21,24)(H,23,25,27).
What are the key properties of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide?
N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 422.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58712670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).