CID 89075743

C23H27BN4O3S — CID 89075743

IUPAC—
SMILES[B]c1ccc(C(=O)NC2CC(=O)N(c3ccc(C(=O)N4CCCCC4CN)c(C)c3)C2)s1
InChIInChI=1S/C23H27BN4O3S/c1-14-10-16(5-6-18(14)23(31)27-9-3-2-4-17(27)12-25)28-13-15(11-21(28)29)26-22(30)19-7-8-20(24)32-19/h5-8,10,15,17H,2-4,9,11-13,25H2,1H3,(H,26,30)
InChIKeyKVWQYYPPKVXNBP-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.34
Rot. Bonds5

About CID 89075743

CID 89075743 (PubChem CID 89075743) has the molecular formula C23H27BN4O3S and a molecular weight of 450.37 g/mol.

Molecular Properties

Compound NameCID 89075743
PubChem CID89075743
Molecular FormulaC23H27BN4O3S
Molecular Weight450.37 g/mol
Exact Mass450.19
IUPAC Name—
SMILES[B]c1ccc(C(=O)NC2CC(=O)N(c3ccc(C(=O)N4CCCCC4CN)c(C)c3)C2)s1
InChIInChI=1S/C23H27BN4O3S/c1-14-10-16(5-6-18(14)23(31)27-9-3-2-4-17(27)12-25)28-13-15(11-21(28)29)26-22(30)19-7-8-20(24)32-19/h5-8,10,15,17H,2-4,9,11-13,25H2,1H3,(H,26,30)
InChIKeyKVWQYYPPKVXNBP-UHFFFAOYSA-N
XLogP1.34
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713494
CID 89075726
CID 89075726
N-[1-[4-(4-hydroxypiperidine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-methylthiophene-2-carboxamide
CID 70894663
N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713429
(5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67527098
5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
CID 70888449
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 43969537
(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67526530
5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713447
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methylpiperidine-1-carboxamide
CID 43969528
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963

Frequently Asked Questions

What is the IUPAC name of CID 89075743?
The IUPAC name of CID 89075743 (CID 89075743) is not available.
What is the SMILES notation for CID 89075743?
The canonical SMILES for CID 89075743 is [B]c1ccc(C(=O)NC2CC(=O)N(c3ccc(C(=O)N4CCCCC4CN)c(C)c3)C2)s1.
What is the InChIKey of CID 89075743?
The InChIKey is KVWQYYPPKVXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN4O3S/c1-14-10-16(5-6-18(14)23(31)27-9-3-2-4-17(27)12-25)28-13-15(11-21(28)29)26-22(30)19-7-8-20(24)32-19/h5-8,10,15,17H,2-4,9,11-13,25H2,1H3,(H,26,30).
What are the key properties of CID 89075743?
CID 89075743 has a molecular weight of 450.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89075743 is sourced from PubChem (CID 89075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).