2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide

C21H29ClN6O2S — CID 16591414

IUPAC2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
SMILESNn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H29ClN6O2S/c22-17-7-3-2-6-16(17)19-25-26-20(28(19)23)31-14-18(29)24-15-21(8-4-1-5-9-21)27-10-12-30-13-11-27/h2-3,6-7H,1,4-5,8-15,23H2,(H,24,29)
InChIKeyZUDAVCJNWMLKLR-UHFFFAOYSA-N
MW465.02 g/mol
LogP2.56
Rot. Bonds7

About 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide (PubChem CID 16591414) has the molecular formula C21H29ClN6O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
PubChem CID16591414
Molecular FormulaC21H29ClN6O2S
Molecular Weight465.02 g/mol
Exact Mass464.18
IUPAC Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
SMILESNn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H29ClN6O2S/c22-17-7-3-2-6-16(17)19-25-26-20(28(19)23)31-14-18(29)24-15-21(8-4-1-5-9-21)27-10-12-30-13-11-27/h2-3,6-7H,1,4-5,8-15,23H2,(H,24,29)
InChIKeyZUDAVCJNWMLKLR-UHFFFAOYSA-N
XLogP2.56
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide (CID 16591414) is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide is Nn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
The InChIKey is ZUDAVCJNWMLKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O2S/c22-17-7-3-2-6-16(17)19-25-26-20(28(19)23)31-14-18(29)24-15-21(8-4-1-5-9-21)27-10-12-30-13-11-27/h2-3,6-7H,1,4-5,8-15,23H2,(H,24,29).
What are the key properties of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide has a molecular weight of 465.02 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 16591414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).