tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate

C16H17N3O2S — CID 118978056

IUPACtert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate
SMILESC#Cc1nc(-c2cccnc2)sc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H17N3O2S/c1-6-12-14(19(5)15(20)21-16(2,3)4)22-13(18-12)11-8-7-9-17-10-11/h1,7-10H,2-5H3
InChIKeyTUMSRFPWOWNVHI-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate

tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate (PubChem CID 118978056) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate
PubChem CID118978056
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nametert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate
SMILESC#Cc1nc(-c2cccnc2)sc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H17N3O2S/c1-6-12-14(19(5)15(20)21-16(2,3)4)22-13(18-12)11-8-7-9-17-10-11/h1,7-10H,2-5H3
InChIKeyTUMSRFPWOWNVHI-UHFFFAOYSA-N
XLogP3.56
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane
CID 158950434
tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-benzothiazol-6-yl)carbamate
CID 150876946
tert-butyl N-ethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580635
tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate
CID 59580716
tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 153321701
tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580814
S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate
CID 118978080
tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130471261
N,2,2-trimethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-methylsulfanylpropanamide
CID 59580620
tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol
CID 159438782
tert-butyl N-[(2R)-1-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 59580687
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methyl-2-sulfanylacetamide
CID 89012295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate (CID 118978056) is tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate is C#Cc1nc(-c2cccnc2)sc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate?
The InChIKey is TUMSRFPWOWNVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-6-12-14(19(5)15(20)21-16(2,3)4)22-13(18-12)11-8-7-9-17-10-11/h1,7-10H,2-5H3.
What are the key properties of tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate?
tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate has a molecular weight of 315.40 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate is sourced from PubChem (CID 118978056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).