N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H35N5O3S — CID 24613734

IUPACN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CN(C(=O)CSc2nnc(N3CCCCC3)n2CC2CCCO2)C2CC2)cc1
InChIInChI=1S/C25H35N5O3S/c1-32-21-11-7-19(8-12-21)16-29(20-9-10-20)23(31)18-34-25-27-26-24(28-13-3-2-4-14-28)30(25)17-22-6-5-15-33-22/h7-8,11-12,20,22H,2-6,9-10,13-18H2,1H3
InChIKeyPFERCTYJRQKEQN-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.74
Rot. Bonds10

About N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24613734) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24613734
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CN(C(=O)CSc2nnc(N3CCCCC3)n2CC2CCCO2)C2CC2)cc1
InChIInChI=1S/C25H35N5O3S/c1-32-21-11-7-19(8-12-21)16-29(20-9-10-20)23(31)18-34-25-27-26-24(28-13-3-2-4-14-28)30(25)17-22-6-5-15-33-22/h7-8,11-12,20,22H,2-6,9-10,13-18H2,1H3
InChIKeyPFERCTYJRQKEQN-UHFFFAOYSA-N
XLogP3.74
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 95737453
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 25496357
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591574
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24601745
N-cyclopropyl-N-(1-cyclopropylethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842982
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591414
2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46545042
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 95285907
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716958
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807115
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 16585592

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24613734) is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CN(C(=O)CSc2nnc(N3CCCCC3)n2CC2CCCO2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PFERCTYJRQKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-32-21-11-7-19(8-12-21)16-29(20-9-10-20)23(31)18-34-25-27-26-24(28-13-3-2-4-14-28)30(25)17-22-6-5-15-33-22/h7-8,11-12,20,22H,2-6,9-10,13-18H2,1H3.
What are the key properties of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.65 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24613734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).