N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C14H18N4O2S — CID 52902738

IUPACN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2noc3c2CCCCC3)s1
InChIInChI=1S/C14H18N4O2S/c1-8(2)13-16-17-14(21-13)15-12(19)11-9-6-4-3-5-7-10(9)20-18-11/h8H,3-7H2,1-2H3,(H,15,17,19)
InChIKeyDQCDWGLGHNGSTR-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.17
Rot. Bonds3

About N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 52902738) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID52902738
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2noc3c2CCCCC3)s1
InChIInChI=1S/C14H18N4O2S/c1-8(2)13-16-17-14(21-13)15-12(19)11-9-6-4-3-5-7-10(9)20-18-11/h8H,3-7H2,1-2H3,(H,15,17,19)
InChIKeyDQCDWGLGHNGSTR-UHFFFAOYSA-N
XLogP3.17
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 52902738) is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is CC(C)c1nnc(NC(=O)c2noc3c2CCCCC3)s1.
What is the InChIKey of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is DQCDWGLGHNGSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8(2)13-16-17-14(21-13)15-12(19)11-9-6-4-3-5-7-10(9)20-18-11/h8H,3-7H2,1-2H3,(H,15,17,19).
What are the key properties of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 52902738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).