N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C28H29N7O3S — CID 4036603

IUPACN-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnnn4-c4ccccc4C)cc3)CC2)c1
InChIInChI=1S/C28H29N7O3S/c1-20-6-3-4-9-25(20)35-28(30-31-32-35)39-19-26(36)29-22-10-12-23(13-11-22)33-14-16-34(17-15-33)27(37)21-7-5-8-24(18-21)38-2/h3-13,18H,14-17,19H2,1-2H3,(H,29,36)
InChIKeyYWCUDARWVDODAY-UHFFFAOYSA-N
MW543.65 g/mol
LogP3.67
Rot. Bonds8

About N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4036603) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4036603
Molecular FormulaC28H29N7O3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC NameN-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnnn4-c4ccccc4C)cc3)CC2)c1
InChIInChI=1S/C28H29N7O3S/c1-20-6-3-4-9-25(20)35-28(30-31-32-35)39-19-26(36)29-22-10-12-23(13-11-22)33-14-16-34(17-15-33)27(37)21-7-5-8-24(18-21)38-2/h3-13,18H,14-17,19H2,1-2H3,(H,29,36)
InChIKeyYWCUDARWVDODAY-UHFFFAOYSA-N
XLogP3.67
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3471736
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 3602661
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1075019
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3912516
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
N-(4-hydroxy-3-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5234701
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4212380
2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 6491205
N-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 8686229
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 7660799
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4012973

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4036603) is N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnnn4-c4ccccc4C)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is YWCUDARWVDODAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-20-6-3-4-9-25(20)35-28(30-31-32-35)39-19-26(36)29-22-10-12-23(13-11-22)33-14-16-34(17-15-33)27(37)21-7-5-8-24(18-21)38-2/h3-13,18H,14-17,19H2,1-2H3,(H,29,36).
What are the key properties of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 543.65 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4036603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).