3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C21H23N5O4S — CID 43046113

IUPAC3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)NC2CCOc3ccccc32)n1Cc1ccco1
InChIInChI=1S/C21H23N5O4S/c22-18(27)7-8-19-24-25-21(26(19)12-14-4-3-10-29-14)31-13-20(28)23-16-9-11-30-17-6-2-1-5-15(16)17/h1-6,10,16H,7-9,11-13H2,(H2,22,27)(H,23,28)
InChIKeyHQUATQKUFHYIPW-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.07
Rot. Bonds9

About 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 43046113) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID43046113
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)NC2CCOc3ccccc32)n1Cc1ccco1
InChIInChI=1S/C21H23N5O4S/c22-18(27)7-8-19-24-25-21(26(19)12-14-4-3-10-29-14)31-13-20(28)23-16-9-11-30-17-6-2-1-5-15(16)17/h1-6,10,16H,7-9,11-13H2,(H2,22,27)(H,23,28)
InChIKeyHQUATQKUFHYIPW-UHFFFAOYSA-N
XLogP2.07
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46606963
3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 31045290
N-cyclopentyl-2-[[4-(furan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812622
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 38462394
N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78789550
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516677
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55517265
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55540737

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 43046113) is 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCC(=O)NC2CCOc3ccccc32)n1Cc1ccco1.
What is the InChIKey of 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is HQUATQKUFHYIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c22-18(27)7-8-19-24-25-21(26(19)12-14-4-3-10-29-14)31-13-20(28)23-16-9-11-30-17-6-2-1-5-15(16)17/h1-6,10,16H,7-9,11-13H2,(H2,22,27)(H,23,28).
What are the key properties of 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 441.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43046113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).