N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H18FN5O3S2 — CID 162663778

IUPACN-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C20H18FN5O3S2/c1-2-10-22-19-23-24-20(31-19)30-13-18(27)25(16-8-6-15(21)7-9-16)12-14-4-3-5-17(11-14)26(28)29/h2-9,11H,1,10,12-13H2,(H,22,23)
InChIKeyMKTMPPKQXZOFKK-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.51
Rot. Bonds10

About N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 162663778) has the molecular formula C20H18FN5O3S2 and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID162663778
Molecular FormulaC20H18FN5O3S2
Molecular Weight459.53 g/mol
Exact Mass459.08
IUPAC NameN-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C20H18FN5O3S2/c1-2-10-22-19-23-24-20(31-19)30-13-18(27)25(16-8-6-15(21)7-9-16)12-14-4-3-5-17(11-14)26(28)29/h2-9,11H,1,10,12-13H2,(H,22,23)
InChIKeyMKTMPPKQXZOFKK-UHFFFAOYSA-N
XLogP4.51
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 162663778) is N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1.
What is the InChIKey of N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MKTMPPKQXZOFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S2/c1-2-10-22-19-23-24-20(31-19)30-13-18(27)25(16-8-6-15(21)7-9-16)12-14-4-3-5-17(11-14)26(28)29/h2-9,11H,1,10,12-13H2,(H,22,23).
What are the key properties of N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 459.53 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 162663778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).