2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C22H27N7OS — CID 4900136

IUPAC2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27N7OS/c1-16-6-4-5-7-20(16)29-22(24-25-26-29)31-17(2)21(30)23-18-8-10-19(11-9-18)28-14-12-27(3)13-15-28/h4-11,17H,12-15H2,1-3H3,(H,23,30)
InChIKeyMAPRJOYLQLCWPI-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.84
Rot. Bonds6

About 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 4900136) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID4900136
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27N7OS/c1-16-6-4-5-7-20(16)29-22(24-25-26-29)31-17(2)21(30)23-18-8-10-19(11-9-18)28-14-12-27(3)13-15-28/h4-11,17H,12-15H2,1-3H3,(H,23,30)
InChIKeyMAPRJOYLQLCWPI-UHFFFAOYSA-N
XLogP2.84
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-iodophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11691481
N-cyclopentyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2096816
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 562730
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332881
2,2'-[(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis(thio)]bis(N-benzylacetamide)
CID 2974484
2-{[1-(2-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4893291
N-(3-Acetylamino-phenyl)-2-(1-benzyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644552
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 648201
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 649899
N-{3-[2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 651076
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 652185
1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 654530

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 4900136) is 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is MAPRJOYLQLCWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-16-6-4-5-7-20(16)29-22(24-25-26-29)31-17(2)21(30)23-18-8-10-19(11-9-18)28-14-12-27(3)13-15-28/h4-11,17H,12-15H2,1-3H3,(H,23,30).
What are the key properties of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 437.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 4900136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).