N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C18H17N5S — CID 133414949

IUPACN-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1cccc2[nH]c(CNc3ncnc4sc5c(c34)CCC5)nc12
InChIInChI=1S/C18H17N5S/c1-10-4-2-6-12-16(10)23-14(22-12)8-19-17-15-11-5-3-7-13(11)24-18(15)21-9-20-17/h2,4,6,9H,3,5,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyFCUWOVSCWQXNID-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.98
Rot. Bonds3

About N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 133414949) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID133414949
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC NameN-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1cccc2[nH]c(CNc3ncnc4sc5c(c34)CCC5)nc12
InChIInChI=1S/C18H17N5S/c1-10-4-2-6-12-16(10)23-14(22-12)8-19-17-15-11-5-3-7-13(11)24-18(15)21-9-20-17/h2,4,6,9H,3,5,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyFCUWOVSCWQXNID-UHFFFAOYSA-N
XLogP3.98
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133392940
dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium
CID 9025753
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133423010
2-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133462208
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453450
[2,2-dimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propyl]-dimethylazanium
CID 9311624
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
N-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30826162
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997122
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 133414949) is N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Cc1cccc2[nH]c(CNc3ncnc4sc5c(c34)CCC5)nc12.
What is the InChIKey of N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is FCUWOVSCWQXNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-10-4-2-6-12-16(10)23-14(22-12)8-19-17-15-11-5-3-7-13(11)24-18(15)21-9-20-17/h2,4,6,9H,3,5,7-8H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 335.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 133414949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).