(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide

C18H24N2O2S — CID 829753

IUPAC(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3nc4c(s3)CCCC4)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C18H24N2O2S/c1-16(2)17(3)8-9-18(16,10-13(17)21)14(22)20-15-19-11-6-4-5-7-12(11)23-15/h4-10H2,1-3H3,(H,19,20,22)/t17-,18-/m1/s1
InChIKeyJEHQERLNKMEARU-QZTJIDSGSA-N
MW332.47 g/mol
LogP3.75
Rot. Bonds2

About (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 829753) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID829753
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3nc4c(s3)CCCC4)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C18H24N2O2S/c1-16(2)17(3)8-9-18(16,10-13(17)21)14(22)20-15-19-11-6-4-5-7-12(11)23-15/h4-10H2,1-3H3,(H,19,20,22)/t17-,18-/m1/s1
InChIKeyJEHQERLNKMEARU-QZTJIDSGSA-N
XLogP3.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095264
1-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)cyclobutane-1-carboxamide
CID 81168772
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024
1-cyano-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide
CID 80598023
(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98139186
trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 7263648
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide
CID 115439503
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 75797009
methyl N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)carbamate
CID 115571632
4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2975634

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide (CID 829753) is (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(=O)Nc3nc4c(s3)CCCC4)CC[C@]1(C)C(=O)C2.
What is the InChIKey of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is JEHQERLNKMEARU-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-16(2)17(3)8-9-18(16,10-13(17)21)14(22)20-15-19-11-6-4-5-7-12(11)23-15/h4-10H2,1-3H3,(H,19,20,22)/t17-,18-/m1/s1.
What are the key properties of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 829753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).