CID 173234022

C40H42N3O3SSi — CID 173234022

IUPAC—
SMILESCC(=O)Nc1ccc(C=CC(=O)NCc2sccc2-c2cc(CO[Si](c3ccccc3)c3ccccc3)c(C)c(C(C)(C)C)c2C)cn1
InChIInChI=1S/C40H42N3O3SSi/c1-27-31(26-46-48(32-13-9-7-10-14-32)33-15-11-8-12-16-33)23-35(28(2)39(27)40(4,5)6)34-21-22-47-36(34)25-42-38(45)20-18-30-17-19-37(41-24-30)43-29(3)44/h7-24H,25-26H2,1-6H3,(H,42,45)(H,41,43,44)
InChIKeyQKEGWOIYTYNNPQ-UHFFFAOYSA-N
MW672.95 g/mol
LogP7.33
Rot. Bonds11

About CID 173234022

CID 173234022 (PubChem CID 173234022) has the molecular formula C40H42N3O3SSi and a molecular weight of 672.95 g/mol.

Molecular Properties

Compound NameCID 173234022
PubChem CID173234022
Molecular FormulaC40H42N3O3SSi
Molecular Weight672.95 g/mol
Exact Mass672.27
IUPAC Name—
SMILESCC(=O)Nc1ccc(C=CC(=O)NCc2sccc2-c2cc(CO[Si](c3ccccc3)c3ccccc3)c(C)c(C(C)(C)C)c2C)cn1
InChIInChI=1S/C40H42N3O3SSi/c1-27-31(26-46-48(32-13-9-7-10-14-32)33-15-11-8-12-16-33)23-35(28(2)39(27)40(4,5)6)34-21-22-47-36(34)25-42-38(45)20-18-30-17-19-37(41-24-30)43-29(3)44/h7-24H,25-26H2,1-6H3,(H,42,45)(H,41,43,44)
InChIKeyQKEGWOIYTYNNPQ-UHFFFAOYSA-N
XLogP7.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 10532510
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 23292022
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108760236
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
tert-butyl N-[(6-anilino-4-methyl-3-pyridinyl)methyl]carbamate
CID 102545371
ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 144568230
4-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 87636996
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide
CID 21254725

Frequently Asked Questions

What is the IUPAC name of CID 173234022?
The IUPAC name of CID 173234022 (CID 173234022) is not available.
What is the SMILES notation for CID 173234022?
The canonical SMILES for CID 173234022 is CC(=O)Nc1ccc(C=CC(=O)NCc2sccc2-c2cc(CO[Si](c3ccccc3)c3ccccc3)c(C)c(C(C)(C)C)c2C)cn1.
What is the InChIKey of CID 173234022?
The InChIKey is QKEGWOIYTYNNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N3O3SSi/c1-27-31(26-46-48(32-13-9-7-10-14-32)33-15-11-8-12-16-33)23-35(28(2)39(27)40(4,5)6)34-21-22-47-36(34)25-42-38(45)20-18-30-17-19-37(41-24-30)43-29(3)44/h7-24H,25-26H2,1-6H3,(H,42,45)(H,41,43,44).
What are the key properties of CID 173234022?
CID 173234022 has a molecular weight of 672.95 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173234022 is sourced from PubChem (CID 173234022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).