N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide

C18H25N5OS — CID 47071630

IUPACN-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide
SMILESCCn1cc(NC(=O)N2CCN(CCSc3ccccc3)CC2)cn1
InChIInChI=1S/C18H25N5OS/c1-2-23-15-16(14-19-23)20-18(24)22-10-8-21(9-11-22)12-13-25-17-6-4-3-5-7-17/h3-7,14-15H,2,8-13H2,1H3,(H,20,24)
InChIKeyYEDMMRACABDHAC-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.84
Rot. Bonds6

About N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide

N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide (PubChem CID 47071630) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide
PubChem CID47071630
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC NameN-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide
SMILESCCn1cc(NC(=O)N2CCN(CCSc3ccccc3)CC2)cn1
InChIInChI=1S/C18H25N5OS/c1-2-23-15-16(14-19-23)20-18(24)22-10-8-21(9-11-22)12-13-25-17-6-4-3-5-7-17/h3-7,14-15H,2,8-13H2,1H3,(H,20,24)
InChIKeyYEDMMRACABDHAC-UHFFFAOYSA-N
XLogP2.84
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide (CID 47071630) is N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide is CCn1cc(NC(=O)N2CCN(CCSc3ccccc3)CC2)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide?
The InChIKey is YEDMMRACABDHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-2-23-15-16(14-19-23)20-18(24)22-10-8-21(9-11-22)12-13-25-17-6-4-3-5-7-17/h3-7,14-15H,2,8-13H2,1H3,(H,20,24).
What are the key properties of N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide?
N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 47071630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).