(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C19H22N4O3S2 — CID 9310385

IUPAC(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)Sc2nnc(NCc3ccco3)s2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-13(17(24)20-10-9-14-5-7-15(25-2)8-6-14)27-19-23-22-18(28-19)21-12-16-4-3-11-26-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyNZMGCVLQZDXPPM-ZDUSSCGKSA-N
MW418.54 g/mol
LogP3.59
Rot. Bonds10

About (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 9310385) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID9310385
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)Sc2nnc(NCc3ccco3)s2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-13(17(24)20-10-9-14-5-7-15(25-2)8-6-14)27-19-23-22-18(28-19)21-12-16-4-3-11-26-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyNZMGCVLQZDXPPM-ZDUSSCGKSA-N
XLogP3.59
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9310408
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51236570
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
N-(furan-2-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17441816
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8939856
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46676935
(2R)-N-(2-acetylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310418
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 9310385) is (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@H](C)Sc2nnc(NCc3ccco3)s2)cc1.
What is the InChIKey of (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is NZMGCVLQZDXPPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-13(17(24)20-10-9-14-5-7-15(25-2)8-6-14)27-19-23-22-18(28-19)21-12-16-4-3-11-26-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 418.54 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 9310385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).