N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

C21H25ClN6O2S — CID 70802562

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3ccc(Cl)s3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C21H25ClN6O2S/c1-3-30-19-12-16(4-6-18(19)28-14-24-15(2)25-28)26-8-10-27(11-9-26)21(29)23-13-17-5-7-20(22)31-17/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,23,29)
InChIKeyDNDHYJWPQWCGMY-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.72
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 70802562) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID70802562
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3ccc(Cl)s3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C21H25ClN6O2S/c1-3-30-19-12-16(4-6-18(19)28-14-24-15(2)25-28)26-8-10-27(11-9-26)21(29)23-13-17-5-7-20(22)31-17/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,23,29)
InChIKeyDNDHYJWPQWCGMY-UHFFFAOYSA-N
XLogP3.72
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 70803008
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 70802869
N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802594
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 70803006
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide
CID 70803012
N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802507
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 51084818
N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 88982836
N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 70802923
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
4-(2-ethoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carboxamide
CID 119071790

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (CID 70802562) is N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is CCOc1cc(N2CCN(C(=O)NCc3ccc(Cl)s3)CC2)ccc1-n1cnc(C)n1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is DNDHYJWPQWCGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-3-30-19-12-16(4-6-18(19)28-14-24-15(2)25-28)26-8-10-27(11-9-26)21(29)23-13-17-5-7-20(22)31-17/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,23,29).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 460.99 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).