N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

C18H17N5S — CID 2042445

IUPACN-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESc1ccc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)cc1
InChIInChI=1S/C18H17N5S/c1-2-6-12(7-3-1)10-19-18-22-17-15(16-20-11-21-23(16)18)13-8-4-5-9-14(13)24-17/h1-3,6-7,11H,4-5,8-10H2,(H,19,22)
InChIKeyHCFLDBAKMIAUPF-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.83
Rot. Bonds3

About N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (PubChem CID 2042445) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.

Molecular Properties

Compound NameN-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
PubChem CID2042445
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC NameN-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESc1ccc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)cc1
InChIInChI=1S/C18H17N5S/c1-2-6-12(7-3-1)10-19-18-22-17-15(16-20-11-21-23(16)18)13-8-4-5-9-14(13)24-17/h1-3,6-7,11H,4-5,8-10H2,(H,19,22)
InChIKeyHCFLDBAKMIAUPF-UHFFFAOYSA-N
XLogP3.83
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine with MolForge

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Related Compounds

N-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 3484643
2-[2-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-7-ylamino)ethoxy]ethanol
CID 3801290
N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 2034076
N-(2-morpholin-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-7-amine
CID 3714914
N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686820
(14R)-14-methyl-N-[[(2S)-oxolan-2-yl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 2047874
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid
CID 23497404
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
(14R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 2034018
2-[[(15S)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl]amino]ethanol
CID 7734917
1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164766094

Frequently Asked Questions

What is the IUPAC name of N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The IUPAC name of N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (CID 2042445) is N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.
What is the SMILES notation for N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The canonical SMILES for N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is c1ccc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)cc1.
What is the InChIKey of N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The InChIKey is HCFLDBAKMIAUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-2-6-12(7-3-1)10-19-18-22-17-15(16-20-11-21-23(16)18)13-8-4-5-9-14(13)24-17/h1-3,6-7,11H,4-5,8-10H2,(H,19,22).
What are the key properties of N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine has a molecular weight of 335.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is sourced from PubChem (CID 2042445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).