CID 174090132

C21H28N3O4SSi — CID 174090132

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@]1([Si])COC(C)(C)C[C@@H]1Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H28N3O4SSi/c1-19(2,3)28-18(25)24-21(30)11-27-20(4,5)10-15(21)22-17-23-16-12-8-9-26-13(12)6-7-14(16)29-17/h6-7,15H,8-11H2,1-5H3,(H,22,23)(H,24,25)/t15-,21-/m0/s1
InChIKeyLZHHZDBSMXYAKH-BTYIYWSLSA-N
MW446.63 g/mol
LogP3.60
Rot. Bonds3

About CID 174090132

CID 174090132 (PubChem CID 174090132) has the molecular formula C21H28N3O4SSi and a molecular weight of 446.63 g/mol.

Molecular Properties

Compound NameCID 174090132
PubChem CID174090132
Molecular FormulaC21H28N3O4SSi
Molecular Weight446.63 g/mol
Exact Mass446.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@]1([Si])COC(C)(C)C[C@@H]1Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H28N3O4SSi/c1-19(2,3)28-18(25)24-21(30)11-27-20(4,5)10-15(21)22-17-23-16-12-8-9-26-13(12)6-7-14(16)29-17/h6-7,15H,8-11H2,1-5H3,(H,22,23)(H,24,25)/t15-,21-/m0/s1
InChIKeyLZHHZDBSMXYAKH-BTYIYWSLSA-N
XLogP3.60
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
CID 162761466
(3aS,4S,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(fluoromethyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-one
CID 162761472
(3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 162761487
(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 162761493
(3aR,7aS)-5-(2,2-difluoroethyl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 162761499
(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(3-fluoroazetidin-1-yl)methyl]-4-methylimidazolidin-2-one
CID 162761507
(4S,5R)-5-[(3,3-difluoroazetidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
CID 162761525
(4S,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methylimidazolidin-2-one
CID 162761531
(3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 162761539
(4R,5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(fluoromethyl)-5-prop-1-ynylimidazolidin-2-one
CID 168136711
(4R,5R)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(fluoromethyl)-5-prop-1-ynylimidazolidin-2-one
CID 168136716
1-(7,8-Dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(fluoromethyl)-5-prop-1-ynylimidazolidin-2-one
CID 168136718

Frequently Asked Questions

What is the IUPAC name of CID 174090132?
The IUPAC name of CID 174090132 (CID 174090132) is not available.
What is the SMILES notation for CID 174090132?
The canonical SMILES for CID 174090132 is CC(C)(C)OC(=O)N[C@]1([Si])COC(C)(C)C[C@@H]1Nc1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of CID 174090132?
The InChIKey is LZHHZDBSMXYAKH-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H28N3O4SSi/c1-19(2,3)28-18(25)24-21(30)11-27-20(4,5)10-15(21)22-17-23-16-12-8-9-26-13(12)6-7-14(16)29-17/h6-7,15H,8-11H2,1-5H3,(H,22,23)(H,24,25)/t15-,21-/m0/s1.
What are the key properties of CID 174090132?
CID 174090132 has a molecular weight of 446.63 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174090132 is sourced from PubChem (CID 174090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).