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

C23H31N5O4S — CID 42936187

IUPAC3-[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
SMILESCC(C)C(NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H31N5O4S/c1-14(2)21(16-6-7-17-18(12-16)32-11-3-10-31-17)25-20(30)13-33-23-27-26-22(15-4-5-15)28(23)9-8-19(24)29/h6-7,12,14-15,21H,3-5,8-11,13H2,1-2H3,(H2,24,29)(H,25,30)
InChIKeyLQSOFSMWESGFNQ-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.80
Rot. Bonds10

About 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

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 (PubChem CID 42936187) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID42936187
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name3-[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
SMILESCC(C)C(NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H31N5O4S/c1-14(2)21(16-6-7-17-18(12-16)32-11-3-10-31-17)25-20(30)13-33-23-27-26-22(15-4-5-15)28(23)9-8-19(24)29/h6-7,12,14-15,21H,3-5,8-11,13H2,1-2H3,(H2,24,29)(H,25,30)
InChIKeyLQSOFSMWESGFNQ-UHFFFAOYSA-N
XLogP2.80
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41217861
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24591459
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
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
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24574004
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24579327
3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528202
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 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?
The InChIKey is LQSOFSMWESGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-14(2)21(16-6-7-17-18(12-16)32-11-3-10-31-17)25-20(30)13-33-23-27-26-22(15-4-5-15)28(23)9-8-19(24)29/h6-7,12,14-15,21H,3-5,8-11,13H2,1-2H3,(H2,24,29)(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 473.60 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42936187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).