3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C20H28N4O3S2 — CID 32624621

IUPAC3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1cc(C(=O)Nc2nnc(C(C)C)s2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C20H28N4O3S2/c1-12(2)19-22-23-20(28-19)21-18(25)16-10-14(4)15(5)17(11-16)29(26,27)24-8-6-13(3)7-9-24/h10-13H,6-9H2,1-5H3,(H,21,23,25)
InChIKeyGRSPOBAZNPNQAD-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.95
Rot. Bonds5

About 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 32624621) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID32624621
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC Name3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1cc(C(=O)Nc2nnc(C(C)C)s2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C20H28N4O3S2/c1-12(2)19-22-23-20(28-19)21-18(25)16-10-14(4)15(5)17(11-16)29(26,27)24-8-6-13(3)7-9-24/h10-13H,6-9H2,1-5H3,(H,21,23,25)
InChIKeyGRSPOBAZNPNQAD-UHFFFAOYSA-N
XLogP3.95
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 32624621) is 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is Cc1cc(C(=O)Nc2nnc(C(C)C)s2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is GRSPOBAZNPNQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-12(2)19-22-23-20(28-19)21-18(25)16-10-14(4)15(5)17(11-16)29(26,27)24-8-6-13(3)7-9-24/h10-13H,6-9H2,1-5H3,(H,21,23,25).
What are the key properties of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 436.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 32624621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).