(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C23H32N4O2S — CID 171992004

IUPAC(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCC1=CCCCC1)[C@H]1[C@@H]2C[C@@H](CN(Cc3nccs3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H32N4O2S/c28-21-8-4-7-19-17-11-18(14-26(13-17)15-20-24-9-10-30-20)22(27(19)21)23(29)25-12-16-5-2-1-3-6-16/h5,9-10,17-19,22H,1-4,6-8,11-15H2,(H,25,29)/t17-,18+,19-,22+/m0/s1
InChIKeyROFLTFUJNUIUOS-LMVRJCEZSA-N
MW428.60 g/mol
LogP2.96
Rot. Bonds5

About (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171992004) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171992004
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCC1=CCCCC1)[C@H]1[C@@H]2C[C@@H](CN(Cc3nccs3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H32N4O2S/c28-21-8-4-7-19-17-11-18(14-26(13-17)15-20-24-9-10-30-20)22(27(19)21)23(29)25-12-16-5-2-1-3-6-16/h5,9-10,17-19,22H,1-4,6-8,11-15H2,(H,25,29)/t17-,18+,19-,22+/m0/s1
InChIKeyROFLTFUJNUIUOS-LMVRJCEZSA-N
XLogP2.96
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,8R,9R)-6-oxo-11-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992305
(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386931
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688316
(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388169
(1S,2S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171991815
2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide
CID 128970728
(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171907636
(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992027
(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386993
N-(cyclohexen-1-ylmethyl)cyclopentanecarboxamide
CID 100542242
(3S)-N-(cyclohexen-1-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 97124896
N-(cyclohexen-1-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 70733611

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171992004) is (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is O=C(NCC1=CCCCC1)[C@H]1[C@@H]2C[C@@H](CN(Cc3nccs3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is ROFLTFUJNUIUOS-LMVRJCEZSA-N. The full InChI is InChI=1S/C23H32N4O2S/c28-21-8-4-7-19-17-11-18(14-26(13-17)15-20-24-9-10-30-20)22(27(19)21)23(29)25-12-16-5-2-1-3-6-16/h5,9-10,17-19,22H,1-4,6-8,11-15H2,(H,25,29)/t17-,18+,19-,22+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171992004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).