N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C21H25N7OS — CID 4898224

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25N7OS/c1-16(30-21-23-24-25-28(21)19-6-4-3-5-7-19)20(29)22-17-8-10-18(11-9-17)27-14-12-26(2)13-15-27/h3-11,16H,12-15H2,1-2H3,(H,22,29)
InChIKeyIAHOJKYLMNZOIM-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.53
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 4898224) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID4898224
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25N7OS/c1-16(30-21-23-24-25-28(21)19-6-4-3-5-7-19)20(29)22-17-8-10-18(11-9-17)27-14-12-26(2)13-15-27/h3-11,16H,12-15H2,1-2H3,(H,22,29)
InChIKeyIAHOJKYLMNZOIM-UHFFFAOYSA-N
XLogP2.53
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.53
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

(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2S)-N-(4-bromophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762355
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 18079085
N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3574174
(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2586128
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 42974601
N-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18193854
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40794893
(2R)-N-naphthalen-2-yl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762411
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
(2R)-N-(4-acetamidophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464631

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 4898224) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is IAHOJKYLMNZOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-16(30-21-23-24-25-28(21)19-6-4-3-5-7-19)20(29)22-17-8-10-18(11-9-17)27-14-12-26(2)13-15-27/h3-11,16H,12-15H2,1-2H3,(H,22,29).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 423.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 4898224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).