CID 89017886

C12H18BN3O2S — CID 89017886

IUPAC—
SMILES[B]c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C12H18BN3O2S/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-8-9(13)19-10/h8H,4-7H2,1-3H3
InChIKeyJEKUJWOQTSFNCS-UHFFFAOYSA-N
MW279.17 g/mol
LogP0.99
Rot. Bonds1

About CID 89017886

CID 89017886 (PubChem CID 89017886) has the molecular formula C12H18BN3O2S and a molecular weight of 279.17 g/mol.

Molecular Properties

Compound NameCID 89017886
PubChem CID89017886
Molecular FormulaC12H18BN3O2S
Molecular Weight279.17 g/mol
Exact Mass279.12
IUPAC Name—
SMILES[B]c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C12H18BN3O2S/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-8-9(13)19-10/h8H,4-7H2,1-3H3
InChIKeyJEKUJWOQTSFNCS-UHFFFAOYSA-N
XLogP0.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-phenylsulfanyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 67549444
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(1,5-dimethylimidazol-2-yl)piperazine-1-carboxylate
CID 169219695
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062816
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 156836449
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455

Frequently Asked Questions

What is the IUPAC name of CID 89017886?
The IUPAC name of CID 89017886 (CID 89017886) is not available.
What is the SMILES notation for CID 89017886?
The canonical SMILES for CID 89017886 is [B]c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of CID 89017886?
The InChIKey is JEKUJWOQTSFNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O2S/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-8-9(13)19-10/h8H,4-7H2,1-3H3.
What are the key properties of CID 89017886?
CID 89017886 has a molecular weight of 279.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89017886 is sourced from PubChem (CID 89017886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).