3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide

C21H27N5O2S — CID 98065499

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)NCC1CCC(c2nnc(-c3ccsc3)o2)CC1
InChIInChI=1S/C21H27N5O2S/c1-13-18(14(2)24-23-13)7-8-19(27)22-11-15-3-5-16(6-4-15)20-25-26-21(28-20)17-9-10-29-12-17/h9-10,12,15-16H,3-8,11H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyCCPCAKWWWCQHGP-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.16
Rot. Bonds7

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide (PubChem CID 98065499) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide
PubChem CID98065499
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)NCC1CCC(c2nnc(-c3ccsc3)o2)CC1
InChIInChI=1S/C21H27N5O2S/c1-13-18(14(2)24-23-13)7-8-19(27)22-11-15-3-5-16(6-4-15)20-25-26-21(28-20)17-9-10-29-12-17/h9-10,12,15-16H,3-8,11H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyCCPCAKWWWCQHGP-UHFFFAOYSA-N
XLogP4.16
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide (CID 98065499) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide is Cc1n[nH]c(C)c1CCC(=O)NCC1CCC(c2nnc(-c3ccsc3)o2)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
The InChIKey is CCPCAKWWWCQHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13-18(14(2)24-23-13)7-8-19(27)22-11-15-3-5-16(6-4-15)20-25-26-21(28-20)17-9-10-29-12-17/h9-10,12,15-16H,3-8,11H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide has a molecular weight of 413.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 98065499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).