N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C18H20N4O4S2 — CID 4852771

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C18H20N4O4S2/c23-16(19-18-21-20-17(27-18)14-4-5-14)8-3-13-1-6-15(7-2-13)28(24,25)22-9-11-26-12-10-22/h1-3,6-8,14H,4-5,9-12H2,(H,19,21,23)
InChIKeyCQQWDTFCWACRHO-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.09
Rot. Bonds6

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 4852771) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID4852771
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C18H20N4O4S2/c23-16(19-18-21-20-17(27-18)14-4-5-14)8-3-13-1-6-15(7-2-13)28(24,25)22-9-11-26-12-10-22/h1-3,6-8,14H,4-5,9-12H2,(H,19,21,23)
InChIKeyCQQWDTFCWACRHO-UHFFFAOYSA-N
XLogP2.09
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-methyl-1,3-thiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 8919585
3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 74615544
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32623946
N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16572020
(E)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 16547893
(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421551
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 4852771) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nnc(C2CC2)s1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is CQQWDTFCWACRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c23-16(19-18-21-20-17(27-18)14-4-5-14)8-3-13-1-6-15(7-2-13)28(24,25)22-9-11-26-12-10-22/h1-3,6-8,14H,4-5,9-12H2,(H,19,21,23).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 420.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 4852771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).