CID 154975692

C30H33N6O3S- — CID 154975692

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(O)cc2C)CC1
InChIInChI=1S/C30H33N6O3S/c1-21-18-28(37)25(33-23-10-12-34(13-11-23)26-7-3-2-6-22(26)20-31)19-24(21)30(38)36-16-14-35(15-17-36)27-8-4-5-9-29(27)40(32)39/h2-9,18-19,23,32-33,37H,10-17H2,1H3/q-1
InChIKeyVJUSKRYHIJUDDB-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.70
Rot. Bonds6

About CID 154975692

CID 154975692 (PubChem CID 154975692) has the molecular formula C30H33N6O3S- and a molecular weight of 557.70 g/mol.

Molecular Properties

Compound NameCID 154975692
PubChem CID154975692
Molecular FormulaC30H33N6O3S-
Molecular Weight557.70 g/mol
Exact Mass557.23
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(O)cc2C)CC1
InChIInChI=1S/C30H33N6O3S/c1-21-18-28(37)25(33-23-10-12-34(13-11-23)26-7-3-2-6-22(26)20-31)19-24(21)30(38)36-16-14-35(15-17-36)27-8-4-5-9-29(27)40(32)39/h2-9,18-19,23,32-33,37H,10-17H2,1H3/q-1
InChIKeyVJUSKRYHIJUDDB-UHFFFAOYSA-N
XLogP4.70
TPSA123.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800

Frequently Asked Questions

What is the IUPAC name of CID 154975692?
The IUPAC name of CID 154975692 (CID 154975692) is not available.
What is the SMILES notation for CID 154975692?
The canonical SMILES for CID 154975692 is [H]/N=[S-](=O)/c1ccccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(O)cc2C)CC1.
What is the InChIKey of CID 154975692?
The InChIKey is VJUSKRYHIJUDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N6O3S/c1-21-18-28(37)25(33-23-10-12-34(13-11-23)26-7-3-2-6-22(26)20-31)19-24(21)30(38)36-16-14-35(15-17-36)27-8-4-5-9-29(27)40(32)39/h2-9,18-19,23,32-33,37H,10-17H2,1H3/q-1.
What are the key properties of CID 154975692?
CID 154975692 has a molecular weight of 557.70 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154975692 is sourced from PubChem (CID 154975692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).