[2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid

C14H17F2N3O3S — CID 122636557

IUPAC[2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid
SMILESO=C(O)NC1CC1c1csc(C(=O)NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C14H17F2N3O3S/c15-14(16)3-1-7(2-4-14)17-11(20)12-18-10(6-23-12)8-5-9(8)19-13(21)22/h6-9,19H,1-5H2,(H,17,20)(H,21,22)
InChIKeyXVJUYUIVBKPBHD-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.57
Rot. Bonds4

About [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid

[2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid (PubChem CID 122636557) has the molecular formula C14H17F2N3O3S and a molecular weight of 345.37 g/mol. Its IUPAC name is [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid
PubChem CID122636557
Molecular FormulaC14H17F2N3O3S
Molecular Weight345.37 g/mol
Exact Mass345.10
IUPAC Name[2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid
SMILESO=C(O)NC1CC1c1csc(C(=O)NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C14H17F2N3O3S/c15-14(16)3-1-7(2-4-14)17-11(20)12-18-10(6-23-12)8-5-9(8)19-13(21)22/h6-9,19H,1-5H2,(H,17,20)(H,21,22)
InChIKeyXVJUYUIVBKPBHD-UHFFFAOYSA-N
XLogP2.57
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
[(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
(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid
CID 169428282

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid?
The IUPAC name of [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid (CID 122636557) is [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid.
What is the SMILES notation for [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid?
The canonical SMILES for [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid is O=C(O)NC1CC1c1csc(C(=O)NC2CCC(F)(F)CC2)n1.
What is the InChIKey of [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid?
The InChIKey is XVJUYUIVBKPBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3S/c15-14(16)3-1-7(2-4-14)17-11(20)12-18-10(6-23-12)8-5-9(8)19-13(21)22/h6-9,19H,1-5H2,(H,17,20)(H,21,22).
What are the key properties of [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid?
[2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid has a molecular weight of 345.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4,4-difluorocyclohexyl)carbamoyl]-1,3-thiazol-4-yl]cyclopropyl]carbamic acid is sourced from PubChem (CID 122636557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).