(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate

C22H31F2N3O3S — CID 131744024

IUPAC(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate
SMILESCC(C)(C)C(OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)n1)C1CC1
InChIInChI=1S/C22H31F2N3O3S/c1-21(2,3)17(12-4-5-12)30-20(29)27-15-10-14(15)16-11-31-19(26-16)18(28)25-13-6-8-22(23,24)9-7-13/h11-15,17H,4-10H2,1-3H3,(H,25,28)(H,27,29)/t14-,15-,17?/m1/s1
InChIKeyKZGBUPYQMOWLIV-BLBXNVQISA-N
MW455.57 g/mol
LogP4.86
Rot. Bonds6

About (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate

(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate (PubChem CID 131744024) has the molecular formula C22H31F2N3O3S and a molecular weight of 455.57 g/mol. Its IUPAC name is (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Name(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate
PubChem CID131744024
Molecular FormulaC22H31F2N3O3S
Molecular Weight455.57 g/mol
Exact Mass455.21
IUPAC Name(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate
SMILESCC(C)(C)C(OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)n1)C1CC1
InChIInChI=1S/C22H31F2N3O3S/c1-21(2,3)17(12-4-5-12)30-20(29)27-15-10-14(15)16-11-31-19(26-16)18(28)25-13-6-8-22(23,24)9-7-13/h11-15,17H,4-10H2,1-3H3,(H,25,28)(H,27,29)/t14-,15-,17?/m1/s1
InChIKeyKZGBUPYQMOWLIV-BLBXNVQISA-N
XLogP4.86
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate with MolForge

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Related Compounds

4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide
CID 118433224
4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide
CID 118432835
tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate
CID 118432848
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide;hydrochloride
CID 118433223
4-(trans-2-((cyclopropylmethyl)amino)cyclopropyl)-N-(4,4-difluorocyclohexyl) thiazole-2-carboxamide hydrochloride
CID 118433225
[(1R,2S)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl] carbamate
CID 118437504
[2-[2-[(4,4-Difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl] carbamate
CID 118437506
[2-[2-[(4,4-Difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid
CID 122636557
[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid
CID 122636558
Cyclopropylmethyl-[2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid
CID 122638411
cyclopropylmethyl-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid
CID 122638412

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
The IUPAC name of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate (CID 131744024) is (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate.
What is the SMILES notation for (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
The canonical SMILES for (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate is CC(C)(C)C(OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)n1)C1CC1.
What is the InChIKey of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
The InChIKey is KZGBUPYQMOWLIV-BLBXNVQISA-N. The full InChI is InChI=1S/C22H31F2N3O3S/c1-21(2,3)17(12-4-5-12)30-20(29)27-15-10-14(15)16-11-31-19(26-16)18(28)25-13-6-8-22(23,24)9-7-13/h11-15,17H,4-10H2,1-3H3,(H,25,28)(H,27,29)/t14-,15-,17?/m1/s1.
What are the key properties of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate has a molecular weight of 455.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate is sourced from PubChem (CID 131744024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).