N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H27N5O2S — CID 650079

IUPACN-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1
InChIInChI=1S/C19H27N5O2S/c1-26-13-5-12-24-18(15-8-10-20-11-9-15)22-23-19(24)27-14-17(25)21-16-6-3-2-4-7-16/h8-11,16H,2-7,12-14H2,1H3,(H,21,25)
InChIKeyQDYUBUUQWTZCKB-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.92
Rot. Bonds9

About N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650079) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650079
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1
InChIInChI=1S/C19H27N5O2S/c1-26-13-5-12-24-18(15-8-10-20-11-9-15)22-23-19(24)27-14-17(25)21-16-6-3-2-4-7-16/h8-11,16H,2-7,12-14H2,1H3,(H,21,25)
InChIKeyQDYUBUUQWTZCKB-UHFFFAOYSA-N
XLogP2.92
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650079) is N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1.
What is the InChIKey of N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QDYUBUUQWTZCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-26-13-5-12-24-18(15-8-10-20-11-9-15)22-23-19(24)27-14-17(25)21-16-6-3-2-4-7-16/h8-11,16H,2-7,12-14H2,1H3,(H,21,25).
What are the key properties of N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 389.53 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).