1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea

C16H25N3O3S2 — CID 136582889

IUPAC1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
SMILESCC1(C)CCc2sc(NC(=O)N[C@@H]3CCCC[C@H]3S(C)(=O)=O)nc21
InChIInChI=1S/C16H25N3O3S2/c1-16(2)9-8-11-13(16)18-15(23-11)19-14(20)17-10-6-4-5-7-12(10)24(3,21)22/h10,12H,4-9H2,1-3H3,(H2,17,18,19,20)/t10-,12-/m1/s1
InChIKeyXZQVRWZRANKWRV-ZYHUDNBSSA-N
MW371.53 g/mol
LogP2.84
Rot. Bonds3

About 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea

1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea (PubChem CID 136582889) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea.

Molecular Properties

Compound Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
PubChem CID136582889
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
SMILESCC1(C)CCc2sc(NC(=O)N[C@@H]3CCCC[C@H]3S(C)(=O)=O)nc21
InChIInChI=1S/C16H25N3O3S2/c1-16(2)9-8-11-13(16)18-15(23-11)19-14(20)17-10-6-4-5-7-12(10)24(3,21)22/h10,12H,4-9H2,1-3H3,(H2,17,18,19,20)/t10-,12-/m1/s1
InChIKeyXZQVRWZRANKWRV-ZYHUDNBSSA-N
XLogP2.84
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea with MolForge

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Related Compounds

1-(6-Tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1-dioxothian-3-yl)urea
CID 128251665
1-(4,4-Dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 136548408
1-(1,1-Dioxothian-3-yl)-3-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]urea
CID 128403520
1-(4,4-Dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-methylurea
CID 128858592
1-(4,4-Dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea
CID 128858667
1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea
CID 128858977
1-(4,4-Dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea
CID 128859262
1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
CID 129506075
N-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 136548409

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The IUPAC name of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea (CID 136582889) is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea.
What is the SMILES notation for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The canonical SMILES for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea is CC1(C)CCc2sc(NC(=O)N[C@@H]3CCCC[C@H]3S(C)(=O)=O)nc21.
What is the InChIKey of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The InChIKey is XZQVRWZRANKWRV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-16(2)9-8-11-13(16)18-15(23-11)19-14(20)17-10-6-4-5-7-12(10)24(3,21)22/h10,12H,4-9H2,1-3H3,(H2,17,18,19,20)/t10-,12-/m1/s1.
What are the key properties of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea has a molecular weight of 371.53 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea is sourced from PubChem (CID 136582889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).