2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

C18H21N5O4S — CID 31029817

IUPAC2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESNC(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1C1CC1
InChIInChI=1S/C18H21N5O4S/c19-15(24)9-23-17(11-2-3-11)21-22-18(23)28-10-16(25)20-12-4-5-13-14(8-12)27-7-1-6-26-13/h4-5,8,11H,1-3,6-7,9-10H2,(H2,19,24)(H,20,25)
InChIKeyUWKZYBBCABPCMJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.53
Rot. Bonds7

About 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (PubChem CID 31029817) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
PubChem CID31029817
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESNC(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1C1CC1
InChIInChI=1S/C18H21N5O4S/c19-15(24)9-23-17(11-2-3-11)21-22-18(23)28-10-16(25)20-12-4-5-13-14(8-12)27-7-1-6-26-13/h4-5,8,11H,1-3,6-7,9-10H2,(H2,19,24)(H,20,25)
InChIKeyUWKZYBBCABPCMJ-UHFFFAOYSA-N
XLogP1.53
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029948
2-[3-cyclopropyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028583
2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026429
3-[3-cyclopropyl-5-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42936187
2-[3-cyclopropyl-5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028646
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 855136
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8724023
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
N-(3-chlorophenyl)-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3215001
N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212488

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (CID 31029817) is 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is NC(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1C1CC1.
What is the InChIKey of 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is UWKZYBBCABPCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c19-15(24)9-23-17(11-2-3-11)21-22-18(23)28-10-16(25)20-12-4-5-13-14(8-12)27-7-1-6-26-13/h4-5,8,11H,1-3,6-7,9-10H2,(H2,19,24)(H,20,25).
What are the key properties of 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 403.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 31029817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).