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

C14H17N5OS — CID 7734917

IUPAC2-[[(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
SMILESC[C@H]1CCCc2sc3nc(NCCO)n4ncnc4c3c21
InChIInChI=1S/C14H17N5OS/c1-8-3-2-4-9-10(8)11-12-16-7-17-19(12)14(15-5-6-20)18-13(11)21-9/h7-8,20H,2-6H2,1H3,(H,15,18)/t8-/m0/s1
InChIKeyYQNINPOFAMEXNK-QMMMGPOBSA-N
MW303.39 g/mol
LogP2.18
Rot. Bonds3

About 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

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 (PubChem CID 7734917) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID7734917
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name2-[[(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
SMILESC[C@H]1CCCc2sc3nc(NCCO)n4ncnc4c3c21
InChIInChI=1S/C14H17N5OS/c1-8-3-2-4-9-10(8)11-12-16-7-17-19(12)14(15-5-6-20)18-13(11)21-9/h7-8,20H,2-6H2,1H3,(H,15,18)/t8-/m0/s1
InChIKeyYQNINPOFAMEXNK-QMMMGPOBSA-N
XLogP2.18
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(15R)-N-(3-methoxypropyl)-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-amine
CID 2023290
(15R)-15-methyl-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 7724121
(2S)-1-[[(15R)-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]propan-2-ol
CID 7723936
(15R)-N-cyclohexyl-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-amine
CID 2000500
2-[4-[(15R)-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]piperazin-1-ium-1-yl]ethanol
CID 7174762
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-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
N',N'-diethyl-N-(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-yl)propane-1,3-diamine
CID 3702973
N-(2-hydroxyethyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4860407
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCCc2sc3nc(NCCO)n4ncnc4c3c21.
What is the InChIKey of 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?
The InChIKey is YQNINPOFAMEXNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-8-3-2-4-9-10(8)11-12-16-7-17-19(12)14(15-5-6-20)18-13(11)21-9/h7-8,20H,2-6H2,1H3,(H,15,18)/t8-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 303.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7734917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).