tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

C18H21F2N3O2S — CID 59580419

IUPACtert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESCc1nc(-c2cccnc2)sc1N(CC1CC1(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N3O2S/c1-11-15(26-14(22-11)12-6-5-7-21-9-12)23(10-13-8-18(13,19)20)16(24)25-17(2,3)4/h5-7,9,13H,8,10H2,1-4H3
InChIKeyAYOHGKBWYMCWMM-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (PubChem CID 59580419) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
PubChem CID59580419
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Nametert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESCc1nc(-c2cccnc2)sc1N(CC1CC1(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N3O2S/c1-11-15(26-14(22-11)12-6-5-7-21-9-12)23(10-13-8-18(13,19)20)16(24)25-17(2,3)4/h5-7,9,13H,8,10H2,1-4H3
InChIKeyAYOHGKBWYMCWMM-UHFFFAOYSA-N
XLogP4.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (CID 59580419) is tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is Cc1nc(-c2cccnc2)sc1N(CC1CC1(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The InChIKey is AYOHGKBWYMCWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c1-11-15(26-14(22-11)12-6-5-7-21-9-12)23(10-13-8-18(13,19)20)16(24)25-17(2,3)4/h5-7,9,13H,8,10H2,1-4H3.
What are the key properties of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate has a molecular weight of 381.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 59580419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).