1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate

C30H45N3O2S — CID 143124936

IUPAC1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate
SMILESCC(C)[C@]12CCC(N(C)C(=O)OCc3cncs3)CC1=CC[C@H]1[C@@H]3CC[C@@H]4[C@H](C)N(C)CC43CC[C@@H]12
InChIInChI=1S/C30H45N3O2S/c1-19(2)30-13-10-22(33(5)28(34)35-16-23-15-31-18-36-23)14-21(30)6-7-24-26-9-8-25-20(3)32(4)17-29(25,26)12-11-27(24)30/h6,15,18-20,22,24-27H,7-14,16-17H2,1-5H3/t20-,22?,24-,25+,26-,27-,29?,30+/m0/s1
InChIKeyINGYGSVPQHJBDQ-YRJWBJROSA-N
MW511.78 g/mol
LogP6.61
Rot. Bonds4

About 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate

1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate (PubChem CID 143124936) has the molecular formula C30H45N3O2S and a molecular weight of 511.78 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate
PubChem CID143124936
Molecular FormulaC30H45N3O2S
Molecular Weight511.78 g/mol
Exact Mass511.32
IUPAC Name1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate
SMILESCC(C)[C@]12CCC(N(C)C(=O)OCc3cncs3)CC1=CC[C@H]1[C@@H]3CC[C@@H]4[C@H](C)N(C)CC43CC[C@@H]12
InChIInChI=1S/C30H45N3O2S/c1-19(2)30-13-10-22(33(5)28(34)35-16-23-15-31-18-36-23)14-21(30)6-7-24-26-9-8-25-20(3)32(4)17-29(25,26)12-11-27(24)30/h6,15,18-20,22,24-27H,7-14,16-17H2,1-5H3/t20-,22?,24-,25+,26-,27-,29?,30+/m0/s1
InChIKeyINGYGSVPQHJBDQ-YRJWBJROSA-N
XLogP6.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
CID 11634176
3-hydroxypropyl N-methyl-N-[(1R,2S,5S,6S,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
CID 59678794
(2R)-N-methyl-2-phenyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 71121280
(2R)-2-amino-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11496839
N-methyl-N-[(3R)-4-methyl-2-[methyl-[(1R,2S,5S,6S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]pent-1-en-3-yl]acetamide
CID 59678903
[3-methyl-1-[methyl-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxobutan-2-yl] acetate
CID 59678854
[4-methyl-1-[methyl-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)amino]-1-oxopentan-2-yl] acetate
CID 67422972
(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
CID 11496226
N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-1,2-oxazole-5-carboxamide
CID 11510429
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide
CID 11562229
(2R)-2-acetamido-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11555566

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate (CID 143124936) is 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate is CC(C)[C@]12CCC(N(C)C(=O)OCc3cncs3)CC1=CC[C@H]1[C@@H]3CC[C@@H]4[C@H](C)N(C)CC43CC[C@@H]12.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate?
The InChIKey is INGYGSVPQHJBDQ-YRJWBJROSA-N. The full InChI is InChI=1S/C30H45N3O2S/c1-19(2)30-13-10-22(33(5)28(34)35-16-23-15-31-18-36-23)14-21(30)6-7-24-26-9-8-25-20(3)32(4)17-29(25,26)12-11-27(24)30/h6,15,18-20,22,24-27H,7-14,16-17H2,1-5H3/t20-,22?,24-,25+,26-,27-,29?,30+/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate?
1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate has a molecular weight of 511.78 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,12S,13S)-6,7-dimethyl-13-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-N-methylcarbamate is sourced from PubChem (CID 143124936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).