1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C15H21N3O2S — CID 129378644

IUPAC1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCc1csc([C@@H](NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)C2CC2)n1
InChIInChI=1S/C15H21N3O2S/c1-8-7-21-14(16-8)13(9-2-3-9)18-15(19)17-11-6-10-4-5-12(11)20-10/h7,9-13H,2-6H2,1H3,(H2,17,18,19)/t10-,11-,12-,13+/m1/s1
InChIKeyFBKQBRYFUVFWLE-LPWJVIDDSA-N
MW307.42 g/mol
LogP2.52
Rot. Bonds4

About 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129378644) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID129378644
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCc1csc([C@@H](NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)C2CC2)n1
InChIInChI=1S/C15H21N3O2S/c1-8-7-21-14(16-8)13(9-2-3-9)18-15(19)17-11-6-10-4-5-12(11)20-10/h7,9-13H,2-6H2,1H3,(H2,17,18,19)/t10-,11-,12-,13+/m1/s1
InChIKeyFBKQBRYFUVFWLE-LPWJVIDDSA-N
XLogP2.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-cyclobutyl(phenyl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849832
3-amino-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methylbutanamide
CID 120504188
1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111507979
1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 119039740
1-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 99817793
(2S,4S)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methylpiperidine-4-carboxamide
CID 120637532
(1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98351658
1-cyclopropyl-3-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-[(1R)-1-(furan-2-yl)ethyl]urea
CID 97048818
4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
CID 129378679
1-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(2S)-2-hydroxy-2-phenylpropyl]urea
CID 97008408
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601527
1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 95934122

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129378644) is 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is Cc1csc([C@@H](NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)C2CC2)n1.
What is the InChIKey of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is FBKQBRYFUVFWLE-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-8-7-21-14(16-8)13(9-2-3-9)18-15(19)17-11-6-10-4-5-12(11)20-10/h7,9-13H,2-6H2,1H3,(H2,17,18,19)/t10-,11-,12-,13+/m1/s1.
What are the key properties of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 307.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129378644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).