N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C17H18N4O3S2 — CID 1308273

IUPACN-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1nnc(SCC(=O)N2CCOCC2)s1
InChIInChI=1S/C17H18N4O3S2/c22-14(7-6-13-4-2-1-3-5-13)18-16-19-20-17(26-16)25-12-15(23)21-8-10-24-11-9-21/h1-7H,8-12H2,(H,18,19,22)
InChIKeyDPXWMSBZXDPIBE-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.14
Rot. Bonds6

About N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 1308273) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID1308273
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC NameN-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1nnc(SCC(=O)N2CCOCC2)s1
InChIInChI=1S/C17H18N4O3S2/c22-14(7-6-13-4-2-1-3-5-13)18-16-19-20-17(26-16)25-12-15(23)21-8-10-24-11-9-21/h1-7H,8-12H2,(H,18,19,22)
InChIKeyDPXWMSBZXDPIBE-UHFFFAOYSA-N
XLogP2.14
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1313320
N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 3990328
N-[5-(2-morpholin-4-ylethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509910
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 27189569
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2928857
2-ethoxy-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096103
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6272121
(E)-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1319954
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408
(E)-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6271100
(Z)-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 18553395

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 1308273) is N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1nnc(SCC(=O)N2CCOCC2)s1.
What is the InChIKey of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is DPXWMSBZXDPIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c22-14(7-6-13-4-2-1-3-5-13)18-16-19-20-17(26-16)25-12-15(23)21-8-10-24-11-9-21/h1-7H,8-12H2,(H,18,19,22).
What are the key properties of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1308273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).