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

C16H18N4O2S2 — CID 9487503

IUPACN-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)c2ccc(CNC(C)=O)cc2)s1
InChIInChI=1S/C16H18N4O2S2/c1-3-8-17-15-19-20-16(24-15)23-10-14(22)13-6-4-12(5-7-13)9-18-11(2)21/h3-7H,1,8-10H2,2H3,(H,17,19)(H,18,21)
InChIKeyGHKLFZOXTHWXDZ-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.75
Rot. Bonds9

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

N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide (PubChem CID 9487503) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
PubChem CID9487503
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC NameN-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)c2ccc(CNC(C)=O)cc2)s1
InChIInChI=1S/C16H18N4O2S2/c1-3-8-17-15-19-20-16(24-15)23-10-14(22)13-6-4-12(5-7-13)9-18-11(2)21/h3-7H,1,8-10H2,2H3,(H,17,19)(H,18,21)
InChIKeyGHKLFZOXTHWXDZ-UHFFFAOYSA-N
XLogP2.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797236
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24522380
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797556
N-[(4-chlorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236028
N-[(4-fluorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236049
4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 16517802
N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33274944
N-[4-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 8873910
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide (CID 9487503) is N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide is C=CCNc1nnc(SCC(=O)c2ccc(CNC(C)=O)cc2)s1.
What is the InChIKey of N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide?
The InChIKey is GHKLFZOXTHWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-3-8-17-15-19-20-16(24-15)23-10-14(22)13-6-4-12(5-7-13)9-18-11(2)21/h3-7H,1,8-10H2,2H3,(H,17,19)(H,18,21).
What are the key properties of N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide?
N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide has a molecular weight of 362.48 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide is sourced from PubChem (CID 9487503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).