(1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide

C14H16Cl2N2OS — CID 98506991

IUPAC(1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide
SMILESO=C(Nc1nccs1)C1[C@H]2CC[C@@H]3[C@@H](CC[C@@H]12)C3(Cl)Cl
InChIInChI=1S/C14H16Cl2N2OS/c15-14(16)9-3-1-7-8(2-4-10(9)14)11(7)12(19)18-13-17-5-6-20-13/h5-11H,1-4H2,(H,17,18,19)/t7-,8+,9-,10-,11?/m1/s1
InChIKeyIRMDTKFPRBMPDC-SJWJCTCFSA-N
MW331.27 g/mol
LogP3.94
Rot. Bonds2

About (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide

(1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide (PubChem CID 98506991) has the molecular formula C14H16Cl2N2OS and a molecular weight of 331.27 g/mol. Its IUPAC name is (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide.

Molecular Properties

Compound Name(1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide
PubChem CID98506991
Molecular FormulaC14H16Cl2N2OS
Molecular Weight331.27 g/mol
Exact Mass330.04
IUPAC Name(1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide
SMILESO=C(Nc1nccs1)C1[C@H]2CC[C@@H]3[C@@H](CC[C@@H]12)C3(Cl)Cl
InChIInChI=1S/C14H16Cl2N2OS/c15-14(16)9-3-1-7-8(2-4-10(9)14)11(7)12(19)18-13-17-5-6-20-13/h5-11H,1-4H2,(H,17,18,19)/t7-,8+,9-,10-,11?/m1/s1
InChIKeyIRMDTKFPRBMPDC-SJWJCTCFSA-N
XLogP3.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide with MolForge

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Related Compounds

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cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
N-(1,3-thiazol-2-yl)azetidine-2-carboxamide
CID 130992868
(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720494
1-cyclopropyl-3-(1,3-thiazol-2-yl)urea
CID 108887577
N-(1,3-thiazol-2-yl)-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 130826214
10,10-dichloro-N-(2-ethoxyphenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 2894969
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CID 11896358
N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]cyclopropanecarboxamide
CID 110687201
(1R,2S,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720731
(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51416164
(1S,2S,3R,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709412

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide?
The IUPAC name of (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide (CID 98506991) is (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide.
What is the SMILES notation for (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide?
The canonical SMILES for (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide is O=C(Nc1nccs1)C1[C@H]2CC[C@@H]3[C@@H](CC[C@@H]12)C3(Cl)Cl.
What is the InChIKey of (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide?
The InChIKey is IRMDTKFPRBMPDC-SJWJCTCFSA-N. The full InChI is InChI=1S/C14H16Cl2N2OS/c15-14(16)9-3-1-7-8(2-4-10(9)14)11(7)12(19)18-13-17-5-6-20-13/h5-11H,1-4H2,(H,17,18,19)/t7-,8+,9-,10-,11?/m1/s1.
What are the key properties of (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide?
(1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide has a molecular weight of 331.27 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide is sourced from PubChem (CID 98506991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).