CID 142811488

C32H35N4O4S2+ — CID 142811488

IUPAC—
SMILESCN(C)CCOc1ccc([C@H](NC(=O)C2NC(c3cc(-c4ccccc4)ccc3[SH+](=O)O)CS2)c2ccccc2)nc1
InChIInChI=1S/C32H34N4O4S2/c1-36(2)17-18-40-25-14-15-27(33-20-25)30(23-11-7-4-8-12-23)35-31(37)32-34-28(21-41-32)26-19-24(13-16-29(26)42(38)39)22-9-5-3-6-10-22/h3-16,19-20,28,30,32,34H,17-18,21H2,1-2H3,(H,35,37)(H,38,39)/p+1/t28?,30-,32?/m1/s1
InChIKeyWTQXSNUWYMEPJD-VJMBWVNKSA-O
MW603.79 g/mol
LogP4.83
Rot. Bonds11

About CID 142811488

CID 142811488 (PubChem CID 142811488) has the molecular formula C32H35N4O4S2+ and a molecular weight of 603.79 g/mol.

Molecular Properties

Compound NameCID 142811488
PubChem CID142811488
Molecular FormulaC32H35N4O4S2+
Molecular Weight603.79 g/mol
Exact Mass603.21
IUPAC Name—
SMILESCN(C)CCOc1ccc([C@H](NC(=O)C2NC(c3cc(-c4ccccc4)ccc3[SH+](=O)O)CS2)c2ccccc2)nc1
InChIInChI=1S/C32H34N4O4S2/c1-36(2)17-18-40-25-14-15-27(33-20-25)30(23-11-7-4-8-12-23)35-31(37)32-34-28(21-41-32)26-19-24(13-16-29(26)42(38)39)22-9-5-3-6-10-22/h3-16,19-20,28,30,32,34H,17-18,21H2,1-2H3,(H,35,37)(H,38,39)/p+1/t28?,30-,32?/m1/s1
InChIKeyWTQXSNUWYMEPJD-VJMBWVNKSA-O
XLogP4.83
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10240081
N,N-dimethyl-2-(3-phenylphenoxy)ethanamine
CID 14105422
[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid
CID 175878247
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(4-phenylphenoxy)propanamide
CID 60520602
2-[4-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridinyl]phenoxy]-N,N-dimethylethanamine
CID 11640057
2-[[(4-ethoxyphenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975218
3-(3,5-dimethylphenoxy)-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 134048419
(3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 89246885
N-[2-(dimethylamino)ethoxy-phenylmethyl]acetamide
CID 154248035
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
3-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylpropanamide
CID 119844203
methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
CID 82572923

Frequently Asked Questions

What is the IUPAC name of CID 142811488?
The IUPAC name of CID 142811488 (CID 142811488) is not available.
What is the SMILES notation for CID 142811488?
The canonical SMILES for CID 142811488 is CN(C)CCOc1ccc([C@H](NC(=O)C2NC(c3cc(-c4ccccc4)ccc3[SH+](=O)O)CS2)c2ccccc2)nc1.
What is the InChIKey of CID 142811488?
The InChIKey is WTQXSNUWYMEPJD-VJMBWVNKSA-O. The full InChI is InChI=1S/C32H34N4O4S2/c1-36(2)17-18-40-25-14-15-27(33-20-25)30(23-11-7-4-8-12-23)35-31(37)32-34-28(21-41-32)26-19-24(13-16-29(26)42(38)39)22-9-5-3-6-10-22/h3-16,19-20,28,30,32,34H,17-18,21H2,1-2H3,(H,35,37)(H,38,39)/p+1/t28?,30-,32?/m1/s1.
What are the key properties of CID 142811488?
CID 142811488 has a molecular weight of 603.79 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142811488 is sourced from PubChem (CID 142811488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).