tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

C16H17N3O2S — CID 153321701

IUPACtert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESC#CCN(C(=O)OC(C)(C)C)c1cnc(-c2cccnc2)s1
InChIInChI=1S/C16H17N3O2S/c1-5-9-19(15(20)21-16(2,3)4)13-11-18-14(22-13)12-7-6-8-17-10-12/h1,6-8,10-11H,9H2,2-4H3
InChIKeyVAYSJMLNWHPWNH-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (PubChem CID 153321701) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
PubChem CID153321701
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nametert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESC#CCN(C(=O)OC(C)(C)C)c1cnc(-c2cccnc2)s1
InChIInChI=1S/C16H17N3O2S/c1-5-9-19(15(20)21-16(2,3)4)13-11-18-14(22-13)12-7-6-8-17-10-12/h1,6-8,10-11H,9H2,2-4H3
InChIKeyVAYSJMLNWHPWNH-UHFFFAOYSA-N
XLogP3.58
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (CID 153321701) is tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is C#CCN(C(=O)OC(C)(C)C)c1cnc(-c2cccnc2)s1.
What is the InChIKey of tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The InChIKey is VAYSJMLNWHPWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-5-9-19(15(20)21-16(2,3)4)13-11-18-14(22-13)12-7-6-8-17-10-12/h1,6-8,10-11H,9H2,2-4H3.
What are the key properties of tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate has a molecular weight of 315.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 153321701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).