(1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H22N2OS — CID 164629559

IUPAC(1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1nc(C(C)C)sc1CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H22N2OS/c1-9(2)16-18-10(3)14(20-16)8-17-15(19)13-7-11-4-5-12(13)6-11/h4-5,9,11-13H,6-8H2,1-3H3,(H,17,19)/t11-,12+,13-/m0/s1
InChIKeyRULNZMOAZPXSSO-XQQFMLRXSA-N
MW290.43 g/mol
LogP3.40
Rot. Bonds4

About (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 164629559) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID164629559
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1nc(C(C)C)sc1CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H22N2OS/c1-9(2)16-18-10(3)14(20-16)8-17-15(19)13-7-11-4-5-12(13)6-11/h4-5,9,11-13H,6-8H2,1-3H3,(H,17,19)/t11-,12+,13-/m0/s1
InChIKeyRULNZMOAZPXSSO-XQQFMLRXSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 164629559) is (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1nc(C(C)C)sc1CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RULNZMOAZPXSSO-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-9(2)16-18-10(3)14(20-16)8-17-15(19)13-7-11-4-5-12(13)6-11/h4-5,9,11-13H,6-8H2,1-3H3,(H,17,19)/t11-,12+,13-/m0/s1.
What are the key properties of (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 164629559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).