CID 134797491

C22H25N5O3S — CID 134797491

IUPAC—
SMILESCc1ccc([S+](=O)([O-])N2CCCC2C(=O)N2CCC(c3nc4ccncc4[nH]3)C2)cc1
InChIInChI=1S/C22H25N5O3S/c1-15-4-6-17(7-5-15)31(29,30)27-11-2-3-20(27)22(28)26-12-9-16(14-26)21-24-18-8-10-23-13-19(18)25-21/h4-8,10,13,16,20H,2-3,9,11-12,14H2,1H3,(H-,23,24,25,29,30)
InChIKeyRMLCZLFBTQNRPG-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.65
Rot. Bonds4

About CID 134797491

CID 134797491 (PubChem CID 134797491) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol.

Molecular Properties

Compound NameCID 134797491
PubChem CID134797491
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])N2CCCC2C(=O)N2CCC(c3nc4ccncc4[nH]3)C2)cc1
InChIInChI=1S/C22H25N5O3S/c1-15-4-6-17(7-5-15)31(29,30)27-11-2-3-20(27)22(28)26-12-9-16(14-26)21-24-18-8-10-23-13-19(18)25-21/h4-8,10,13,16,20H,2-3,9,11-12,14H2,1H3,(H-,23,24,25,29,30)
InChIKeyRMLCZLFBTQNRPG-UHFFFAOYSA-N
XLogP2.65
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 10962130
[(2R)-1-methylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
CID 58395328
[(2S)-1-methylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
CID 58395366
4-methyl-N-[2-(1-methyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl]benzenesulfonamide
CID 1051134
(2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
CID 10907446
(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
CID 10962526
N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide
CID 66613756
N-methyl-5-[5-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyridine-3-sulfonamide
CID 117966316
N-methyl-3-[5-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]benzenesulfonamide
CID 117966318
3-[5-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]benzenesulfonamide
CID 117966445
(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138491234

Frequently Asked Questions

What is the IUPAC name of CID 134797491?
The IUPAC name of CID 134797491 (CID 134797491) is not available.
What is the SMILES notation for CID 134797491?
The canonical SMILES for CID 134797491 is Cc1ccc([S+](=O)([O-])N2CCCC2C(=O)N2CCC(c3nc4ccncc4[nH]3)C2)cc1.
What is the InChIKey of CID 134797491?
The InChIKey is RMLCZLFBTQNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-4-6-17(7-5-15)31(29,30)27-11-2-3-20(27)22(28)26-12-9-16(14-26)21-24-18-8-10-23-13-19(18)25-21/h4-8,10,13,16,20H,2-3,9,11-12,14H2,1H3,(H-,23,24,25,29,30).
What are the key properties of CID 134797491?
CID 134797491 has a molecular weight of 439.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797491 is sourced from PubChem (CID 134797491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).