CID 134796285

C18H30N6O3S — CID 134796285

IUPAC—
SMILESCCN1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1
InChIInChI=1S/C18H30N6O3S/c1-3-21-10-12-22(13-11-21)18(25)15-4-5-16-19-20-17(24(15)16)14-6-8-23(9-7-14)28(2,26)27/h14-15H,3-13H2,1-2H3
InChIKeyBFWWOOQYMXZFBG-UHFFFAOYSA-N
MW410.54 g/mol
LogP0.28
Rot. Bonds4

About CID 134796285

CID 134796285 (PubChem CID 134796285) has the molecular formula C18H30N6O3S and a molecular weight of 410.54 g/mol.

Molecular Properties

Compound NameCID 134796285
PubChem CID134796285
Molecular FormulaC18H30N6O3S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name—
SMILESCCN1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1
InChIInChI=1S/C18H30N6O3S/c1-3-21-10-12-22(13-11-21)18(25)15-4-5-16-19-20-17(24(15)16)14-6-8-23(9-7-14)28(2,26)27/h14-15H,3-13H2,1-2H3
InChIKeyBFWWOOQYMXZFBG-UHFFFAOYSA-N
XLogP0.28
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 53526240
1-[4-[5-(4-ethylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone
CID 134796352
cyclopropyl-[4-[5-(morpholine-4-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]methanone
CID 134788824
CID 134796010
CID 134796010
CID 134796704
CID 134796704
(3-cyclopropyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 134796795
CID 134797120
CID 134797120
4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide
CID 134797172
1-[4-[5-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone
CID 134797372
3-(1-acetylpiperidin-4-yl)-N-cyclohexyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134797750
CID 134799002
CID 134799002
1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone
CID 134799049

Frequently Asked Questions

What is the IUPAC name of CID 134796285?
The IUPAC name of CID 134796285 (CID 134796285) is not available.
What is the SMILES notation for CID 134796285?
The canonical SMILES for CID 134796285 is CCN1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1.
What is the InChIKey of CID 134796285?
The InChIKey is BFWWOOQYMXZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3S/c1-3-21-10-12-22(13-11-21)18(25)15-4-5-16-19-20-17(24(15)16)14-6-8-23(9-7-14)28(2,26)27/h14-15H,3-13H2,1-2H3.
What are the key properties of CID 134796285?
CID 134796285 has a molecular weight of 410.54 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796285 is sourced from PubChem (CID 134796285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).