CID 154669632

C28H40BN4O2S — CID 154669632

IUPAC—
SMILESCCCCCCC(C)CC.C[B]n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C)c3)cs2)c1
InChIInChI=1S/C18H18BN4O2S.C10H22/c1-12-4-3-5-13(8-12)15-11-26-18(21-15)22-16(24)9-20-17(25)14-6-7-23(10-14)19-2;1-4-6-7-8-9-10(3)5-2/h3-8,10-11H,9H2,1-2H3,(H,20,25)(H,21,22,24);10H,4-9H2,1-3H3
InChIKeyYEXJDXOQDOGHNU-UHFFFAOYSA-N
MW507.53 g/mol
LogP6.81
Rot. Bonds12

About CID 154669632

CID 154669632 (PubChem CID 154669632) has the molecular formula C28H40BN4O2S and a molecular weight of 507.53 g/mol.

Molecular Properties

Compound NameCID 154669632
PubChem CID154669632
Molecular FormulaC28H40BN4O2S
Molecular Weight507.53 g/mol
Exact Mass507.30
IUPAC Name—
SMILESCCCCCCC(C)CC.C[B]n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C)c3)cs2)c1
InChIInChI=1S/C18H18BN4O2S.C10H22/c1-12-4-3-5-13(8-12)15-11-26-18(21-15)22-16(24)9-20-17(25)14-6-7-23(10-14)19-2;1-4-6-7-8-9-10(3)5-2/h3-8,10-11H,9H2,1-2H3,(H,20,25)(H,21,22,24);10H,4-9H2,1-3H3
InChIKeyYEXJDXOQDOGHNU-UHFFFAOYSA-N
XLogP6.81
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 154668415
CID 154668415
ethane;6-(methoxymethyl)-3-methylnonane;1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154669231
1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile
CID 154669862
1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane
CID 154667601
1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane
CID 154668543
CID 154667701
CID 154667701
1,1-difluoro-2-methylcyclopropane;2-methylhexane;N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide
CID 154668560
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
CID 154669490
CID 154669490
1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412

Frequently Asked Questions

What is the IUPAC name of CID 154669632?
The IUPAC name of CID 154669632 (CID 154669632) is not available.
What is the SMILES notation for CID 154669632?
The canonical SMILES for CID 154669632 is CCCCCCC(C)CC.C[B]n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C)c3)cs2)c1.
What is the InChIKey of CID 154669632?
The InChIKey is YEXJDXOQDOGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN4O2S.C10H22/c1-12-4-3-5-13(8-12)15-11-26-18(21-15)22-16(24)9-20-17(25)14-6-7-23(10-14)19-2;1-4-6-7-8-9-10(3)5-2/h3-8,10-11H,9H2,1-2H3,(H,20,25)(H,21,22,24);10H,4-9H2,1-3H3.
What are the key properties of CID 154669632?
CID 154669632 has a molecular weight of 507.53 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154669632 is sourced from PubChem (CID 154669632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).