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

C22H31F2N3O3S — CID 118432848

IUPACtert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H31F2N3O3S/c1-21(2,3)30-20(29)27(11-13-4-5-13)17-10-15(17)16-12-31-19(26-16)18(28)25-14-6-8-22(23,24)9-7-14/h12-15,17H,4-11H2,1-3H3,(H,25,28)/t15-,17+/m0/s1
InChIKeyPKQHMHFNGXEKLP-DOTOQJQBSA-N
MW455.57 g/mol
LogP4.95
Rot. Bonds6

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

tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate (PubChem CID 118432848) has the molecular formula C22H31F2N3O3S and a molecular weight of 455.57 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate
PubChem CID118432848
Molecular FormulaC22H31F2N3O3S
Molecular Weight455.57 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H31F2N3O3S/c1-21(2,3)30-20(29)27(11-13-4-5-13)17-10-15(17)16-12-31-19(26-16)18(28)25-14-6-8-22(23,24)9-7-14/h12-15,17H,4-11H2,1-3H3,(H,25,28)/t15-,17+/m0/s1
InChIKeyPKQHMHFNGXEKLP-DOTOQJQBSA-N
XLogP4.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
Tert-butyl(cyclopropylmethyl) (trans-2-(2-((4,4-difluorocyclohexyl)carbamoyl)thiazol-4-yl)cyclopropyl)carbamate
CID 131744024
tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 100638143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate (CID 118432848) is tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate is CC(C)(C)OC(=O)N(CC1CC1)[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)n1.
What is the InChIKey of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
The InChIKey is PKQHMHFNGXEKLP-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H31F2N3O3S/c1-21(2,3)30-20(29)27(11-13-4-5-13)17-10-15(17)16-12-31-19(26-16)18(28)25-14-6-8-22(23,24)9-7-14/h12-15,17H,4-11H2,1-3H3,(H,25,28)/t15-,17+/m0/s1.
What are the key properties of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate?
tert-butyl N-(cyclopropylmethyl)-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 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclopropylmethyl)-N-[(1R,2R)-2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamate is sourced from PubChem (CID 118432848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).