(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

C15H19N5OS — CID 7723936

IUPAC(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
SMILESC[C@H](O)CNc1nc2sc3c(c2c2ncnn12)[C@H](C)CCC3
InChIInChI=1S/C15H19N5OS/c1-8-4-3-5-10-11(8)12-13-17-7-18-20(13)15(16-6-9(2)21)19-14(12)22-10/h7-9,21H,3-6H2,1-2H3,(H,16,19)/t8-,9+/m1/s1
InChIKeyKIXWGGAHXHFMTP-BDAKNGLRSA-N
MW317.42 g/mol
LogP2.57
Rot. Bonds3

About (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

(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 (PubChem CID 7723936) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7723936
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name(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
SMILESC[C@H](O)CNc1nc2sc3c(c2c2ncnn12)[C@H](C)CCC3
InChIInChI=1S/C15H19N5OS/c1-8-4-3-5-10-11(8)12-13-17-7-18-20(13)15(16-6-9(2)21)19-14(12)22-10/h7-9,21H,3-6H2,1-2H3,(H,16,19)/t8-,9+/m1/s1
InChIKeyKIXWGGAHXHFMTP-BDAKNGLRSA-N
XLogP2.57
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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)-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
(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
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
(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',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-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-butan-2-yl-15-methyl-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 4886089
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
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
[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 921997

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)CNc1nc2sc3c(c2c2ncnn12)[C@H](C)CCC3.
What is the InChIKey of (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?
The InChIKey is KIXWGGAHXHFMTP-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-8-4-3-5-10-11(8)12-13-17-7-18-20(13)15(16-6-9(2)21)19-14(12)22-10/h7-9,21H,3-6H2,1-2H3,(H,16,19)/t8-,9+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7723936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).