CID 160799510

C85H93B2Br3Cl3N6O9S4 — CID 160799510

IUPAC—
SMILESBrc1csc(Br)c1.C1CNC1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC4)cc3Cl)cs2)ccn1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3Cl)cs2)ccn1.CC(C)(C)c1cc(-c2cc(Br)cs2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=C(O)c1ccc(O[B]O)c(Cl)c1
InChIInChI=1S/C23H23ClN2OS.C20H18ClNO2S.C15H24BNO2.C13H14BrNS.C7H5BClO4.C4H2Br2S.C3H7N/c1-23(2,3)21-13-15(7-8-25-21)20-12-17(14-28-20)18-6-5-16(11-19(18)24)22(27)26-9-4-10-26;1-20(2,3)18-10-12(6-7-22-18)17-9-14(11-25-17)15-5-4-13(19(23)24)8-16(15)21;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-13(2,3)12-6-9(4-5-15-12)11-7-10(14)8-16-11;9-5-3-4(7(10)11)1-2-6(5)13-8-12;5-3-1-4(6)7-2-3;1-2-4-3-1/h5-8,11-14H,4,9-10H2,1-3H3;4-11H,1-3H3,(H,23,24);8-10H,1-7H3;4-8H,1-3H3;1-3,12H,(H,10,11);1-2H;4H,1-3H2
InChIKeyNQRCHKAWGPJGQT-UHFFFAOYSA-N
MW1838.67 g/mol
LogP24.14
Rot. Bonds11

About CID 160799510

CID 160799510 (PubChem CID 160799510) has the molecular formula C85H93B2Br3Cl3N6O9S4 and a molecular weight of 1838.67 g/mol.

Molecular Properties

Compound NameCID 160799510
PubChem CID160799510
Molecular FormulaC85H93B2Br3Cl3N6O9S4
Molecular Weight1838.67 g/mol
Exact Mass1833.27
IUPAC Name—
SMILESBrc1csc(Br)c1.C1CNC1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC4)cc3Cl)cs2)ccn1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3Cl)cs2)ccn1.CC(C)(C)c1cc(-c2cc(Br)cs2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=C(O)c1ccc(O[B]O)c(Cl)c1
InChIInChI=1S/C23H23ClN2OS.C20H18ClNO2S.C15H24BNO2.C13H14BrNS.C7H5BClO4.C4H2Br2S.C3H7N/c1-23(2,3)21-13-15(7-8-25-21)20-12-17(14-28-20)18-6-5-16(11-19(18)24)22(27)26-9-4-10-26;1-20(2,3)18-10-12(6-7-22-18)17-9-14(11-25-17)15-5-4-13(19(23)24)8-16(15)21;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-13(2,3)12-6-9(4-5-15-12)11-7-10(14)8-16-11;9-5-3-4(7(10)11)1-2-6(5)13-8-12;5-3-1-4(6)7-2-3;1-2-4-3-1/h5-8,11-14H,4,9-10H2,1-3H3;4-11H,1-3H3,(H,23,24);8-10H,1-7H3;4-8H,1-3H3;1-3,12H,(H,10,11);1-2H;4H,1-3H2
InChIKeyNQRCHKAWGPJGQT-UHFFFAOYSA-N
XLogP24.14
TPSA206.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.67
LogP ≤ 524.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 160799510 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone;4-borono-3-chlorobenzoic acid;4-(4-bromothiophen-2-yl)-2-tert-butylpyridine;tert-butyl 2-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]acetate;tert-butyl N-piperidin-3-ylcarbamate;4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoic acid;bis([4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]methanone);2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4-chlorobenzaldehyde;2,4-dibromothiophene;hydrochloride
CID 157311733
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
CID 134273204
[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)methanone
CID 134273190
[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273246
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964

Frequently Asked Questions

What is the IUPAC name of CID 160799510?
The IUPAC name of CID 160799510 (CID 160799510) is not available.
What is the SMILES notation for CID 160799510?
The canonical SMILES for CID 160799510 is Brc1csc(Br)c1.C1CNC1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC4)cc3Cl)cs2)ccn1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3Cl)cs2)ccn1.CC(C)(C)c1cc(-c2cc(Br)cs2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=C(O)c1ccc(O[B]O)c(Cl)c1.
What is the InChIKey of CID 160799510?
The InChIKey is NQRCHKAWGPJGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2OS.C20H18ClNO2S.C15H24BNO2.C13H14BrNS.C7H5BClO4.C4H2Br2S.C3H7N/c1-23(2,3)21-13-15(7-8-25-21)20-12-17(14-28-20)18-6-5-16(11-19(18)24)22(27)26-9-4-10-26;1-20(2,3)18-10-12(6-7-22-18)17-9-14(11-25-17)15-5-4-13(19(23)24)8-16(15)21;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-13(2,3)12-6-9(4-5-15-12)11-7-10(14)8-16-11;9-5-3-4(7(10)11)1-2-6(5)13-8-12;5-3-1-4(6)7-2-3;1-2-4-3-1/h5-8,11-14H,4,9-10H2,1-3H3;4-11H,1-3H3,(H,23,24);8-10H,1-7H3;4-8H,1-3H3;1-3,12H,(H,10,11);1-2H;4H,1-3H2.
What are the key properties of CID 160799510?
CID 160799510 has a molecular weight of 1838.67 g/mol, XLogP of 24.14, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160799510 is sourced from PubChem (CID 160799510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).