methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C20H24N6O2S — CID 155029024

IUPACmethyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(c1cscn1)CCCC[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C20H24N6O2S/c1-28-20(27)24-12-6-7-13-16(8-12)25-15(18-10-29-11-23-18)5-3-2-4-14(21)19-22-9-17(13)26-19/h6-11,14-15,25H,2-5,21H2,1H3,(H,22,26)(H,24,27)/t14-,15?/m0/s1
InChIKeyCESPDLBLWGUWMV-MLCCFXAWSA-N
MW412.52 g/mol
LogP4.44
Rot. Bonds2

About methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 155029024) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID155029024
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Namemethyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(c1cscn1)CCCC[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C20H24N6O2S/c1-28-20(27)24-12-6-7-13-16(8-12)25-15(18-10-29-11-23-18)5-3-2-4-14(21)19-22-9-17(13)26-19/h6-11,14-15,25H,2-5,21H2,1H3,(H,22,26)(H,24,27)/t14-,15?/m0/s1
InChIKeyCESPDLBLWGUWMV-MLCCFXAWSA-N
XLogP4.44
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate with MolForge

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Related Compounds

methyl N-[(9S,14S)-14-amino-9-(4-methyl-1,3-thiazol-2-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 156631718
methyl N-[(10R,14S)-10,14-diamino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 138526392
methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate
CID 156631699
methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155029147
methyl N-[(15S)-15-amino-11-hydroxy-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 155029011
methyl N-[(14S)-14-amino-11-methyl-9-oxo-8,11,16,18-tetrazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155028996
14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
CID 145303852
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 155028992
methyl N-[(12Z,15S)-15-amino-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 155028979
methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 155028984
[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
CID 138403319

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 155029024) is methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(c1cscn1)CCCC[C@H](N)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is CESPDLBLWGUWMV-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-28-20(27)24-12-6-7-13-16(8-12)25-15(18-10-29-11-23-18)5-3-2-4-14(21)19-22-9-17(13)26-19/h6-11,14-15,25H,2-5,21H2,1H3,(H,22,26)(H,24,27)/t14-,15?/m0/s1.
What are the key properties of methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 412.52 g/mol, XLogP of 4.44, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 155029024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).