CID 163692908

C27H23BN5O3S — CID 163692908

IUPAC—
SMILES[B]=C1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1C
InChIInChI=1S/C27H23BN5O3S/c1-15-19(11-12-21(30-15)36-16-7-3-2-4-8-16)33-20-13-14-29-26-22(20)23(32-27(33)35)24(37-26)25(34)31-18-10-6-5-9-17(18)28/h2-4,7-8,11-14,18H,5-6,9-10H2,1H3,(H,31,34)(H,32,35)/t18-/m1/s1
InChIKeyRQEWILHVFIGYSP-GOSISDBHSA-N
MW508.39 g/mol
LogP5.49
Rot. Bonds5

About CID 163692908

CID 163692908 (PubChem CID 163692908) has the molecular formula C27H23BN5O3S and a molecular weight of 508.39 g/mol.

Molecular Properties

Compound NameCID 163692908
PubChem CID163692908
Molecular FormulaC27H23BN5O3S
Molecular Weight508.39 g/mol
Exact Mass508.16
IUPAC Name—
SMILES[B]=C1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1C
InChIInChI=1S/C27H23BN5O3S/c1-15-19(11-12-21(30-15)36-16-7-3-2-4-8-16)33-20-13-14-29-26-22(20)23(32-27(33)35)24(37-26)25(34)31-18-10-6-5-9-17(18)28/h2-4,7-8,11-14,18H,5-6,9-10H2,1H3,(H,31,34)(H,32,35)/t18-/m1/s1
InChIKeyRQEWILHVFIGYSP-GOSISDBHSA-N
XLogP5.49
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234035
N-[(2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131973856
N-[(1R,2R)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234206
7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131973857
N-[(1R)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233680
N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233813
N-[(1R,2S)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233567
N-(2-acetamidocyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 146638849
N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234370
N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234265
N-[(1S,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233572
N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
CID 160842077

Frequently Asked Questions

What is the IUPAC name of CID 163692908?
The IUPAC name of CID 163692908 (CID 163692908) is not available.
What is the SMILES notation for CID 163692908?
The canonical SMILES for CID 163692908 is [B]=C1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1C.
What is the InChIKey of CID 163692908?
The InChIKey is RQEWILHVFIGYSP-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23BN5O3S/c1-15-19(11-12-21(30-15)36-16-7-3-2-4-8-16)33-20-13-14-29-26-22(20)23(32-27(33)35)24(37-26)25(34)31-18-10-6-5-9-17(18)28/h2-4,7-8,11-14,18H,5-6,9-10H2,1H3,(H,31,34)(H,32,35)/t18-/m1/s1.
What are the key properties of CID 163692908?
CID 163692908 has a molecular weight of 508.39 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163692908 is sourced from PubChem (CID 163692908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).