N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide

C17H21N3OS — CID 1444815

IUPACN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCc1cccc(-c2nnc(N(C(=O)C3CCC3)C(C)C)s2)c1
InChIInChI=1S/C17H21N3OS/c1-11(2)20(16(21)13-7-5-8-13)17-19-18-15(22-17)14-9-4-6-12(3)10-14/h4,6,9-11,13H,5,7-8H2,1-3H3
InChIKeyALOPEFCJBWOFAR-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.06
Rot. Bonds4

About N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide

N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide (PubChem CID 1444815) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide
PubChem CID1444815
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCc1cccc(-c2nnc(N(C(=O)C3CCC3)C(C)C)s2)c1
InChIInChI=1S/C17H21N3OS/c1-11(2)20(16(21)13-7-5-8-13)17-19-18-15(22-17)14-9-4-6-12(3)10-14/h4,6,9-11,13H,5,7-8H2,1-3H3
InChIKeyALOPEFCJBWOFAR-UHFFFAOYSA-N
XLogP4.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide?
The IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide (CID 1444815) is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide.
What is the SMILES notation for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide?
The canonical SMILES for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide is Cc1cccc(-c2nnc(N(C(=O)C3CCC3)C(C)C)s2)c1.
What is the InChIKey of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide?
The InChIKey is ALOPEFCJBWOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11(2)20(16(21)13-7-5-8-13)17-19-18-15(22-17)14-9-4-6-12(3)10-14/h4,6,9-11,13H,5,7-8H2,1-3H3.
What are the key properties of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide?
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide has a molecular weight of 315.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylcyclobutanecarboxamide is sourced from PubChem (CID 1444815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).