3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid

C21H25N7O4S2 — CID 87913911

IUPAC3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Sc3nnnn3CCC(=O)O)CC2)cc1
InChIInChI=1S/C21H25N7O4S2/c1-26-13-9-22-19(26)18(33)14-2-4-15(5-3-14)32-21(31)27-10-6-16(7-11-27)34-20-23-24-25-28(20)12-8-17(29)30/h2-5,9,13,16,18,33H,6-8,10-12H2,1H3,(H,29,30)
InChIKeyMKNCVNSNYHWWLF-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.66
Rot. Bonds8

About 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid

3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid (PubChem CID 87913911) has the molecular formula C21H25N7O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
PubChem CID87913911
Molecular FormulaC21H25N7O4S2
Molecular Weight503.61 g/mol
Exact Mass503.14
IUPAC Name3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Sc3nnnn3CCC(=O)O)CC2)cc1
InChIInChI=1S/C21H25N7O4S2/c1-26-13-9-22-19(26)18(33)14-2-4-15(5-3-14)32-21(31)27-10-6-16(7-11-27)34-20-23-24-25-28(20)12-8-17(29)30/h2-5,9,13,16,18,33H,6-8,10-12H2,1H3,(H,29,30)
InChIKeyMKNCVNSNYHWWLF-UHFFFAOYSA-N
XLogP2.66
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
CID 87913938
2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 87913898
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913870
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 87940585
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
CID 87940391
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 87883014
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 87940568
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 87940448
2-[5-[1-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]acetic acid;[4-(pyridin-2-ylmethyl)phenyl] 4-(pyrazol-1-yloxymethyl)piperidine-1-carboxylate
CID 161107646
[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 11282065
[5-[[4-[(3-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate;4-(1-methyltetrazol-5-yl)sulfanylpiperidine-1-carboxylic acid
CID 160788605
(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-phenylpropan-1-one
CID 124616877

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid (CID 87913911) is 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid is Cn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Sc3nnnn3CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid?
The InChIKey is MKNCVNSNYHWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S2/c1-26-13-9-22-19(26)18(33)14-2-4-15(5-3-14)32-21(31)27-10-6-16(7-11-27)34-20-23-24-25-28(20)12-8-17(29)30/h2-5,9,13,16,18,33H,6-8,10-12H2,1H3,(H,29,30).
What are the key properties of 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid?
3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid has a molecular weight of 503.61 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid is sourced from PubChem (CID 87913911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).