2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile

C17H17N5O2S — CID 177070937

IUPAC2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile
SMILESN#CCN[C@H]1C[C@@H]2NC(=O)N(c3nc4c5c(ccc4s3)OCC5)[C@@H]2C1
InChIInChI=1S/C17H17N5O2S/c18-4-5-19-9-7-11-12(8-9)22(16(23)20-11)17-21-15-10-3-6-24-13(10)1-2-14(15)25-17/h1-2,9,11-12,19H,3,5-8H2,(H,20,23)/t9-,11-,12+/m0/s1
InChIKeyDMIPELMDHIWSKM-ZMLRMANQSA-N
MW355.42 g/mol
LogP1.77
Rot. Bonds3

About 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile

2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile (PubChem CID 177070937) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile
PubChem CID177070937
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile
SMILESN#CCN[C@H]1C[C@@H]2NC(=O)N(c3nc4c5c(ccc4s3)OCC5)[C@@H]2C1
InChIInChI=1S/C17H17N5O2S/c18-4-5-19-9-7-11-12(8-9)22(16(23)20-11)17-21-15-10-3-6-24-13(10)1-2-14(15)25-17/h1-2,9,11-12,19H,3,5-8H2,(H,20,23)/t9-,11-,12+/m0/s1
InChIKeyDMIPELMDHIWSKM-ZMLRMANQSA-N
XLogP1.77
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile with MolForge

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Related Compounds

tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate
CID 177070929
(3aR,6S,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 162761451
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 170379728
(3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-methyl-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepin-2-one
CID 170032351
(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 170519521
(5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4,5-dimethylimidazolidin-2-one
CID 166682478
(3aR,4R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445465
(3aS,6S,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445492
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)spiro[3,3a,4,5,7,7a-hexahydroimidazo[4,5-c]pyridine-6,1'-cyclopropane]-2-one
CID 170032658
(3aS,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(oxetan-3-yl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 162761522
(3aR,6R,6aS)-6-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445502
5-(azetidin-3-yl)-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 170032646

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile?
The IUPAC name of 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile (CID 177070937) is 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile?
The canonical SMILES for 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile is N#CCN[C@H]1C[C@@H]2NC(=O)N(c3nc4c5c(ccc4s3)OCC5)[C@@H]2C1.
What is the InChIKey of 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile?
The InChIKey is DMIPELMDHIWSKM-ZMLRMANQSA-N. The full InChI is InChI=1S/C17H17N5O2S/c18-4-5-19-9-7-11-12(8-9)22(16(23)20-11)17-21-15-10-3-6-24-13(10)1-2-14(15)25-17/h1-2,9,11-12,19H,3,5-8H2,(H,20,23)/t9-,11-,12+/m0/s1.
What are the key properties of 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile?
2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile has a molecular weight of 355.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile is sourced from PubChem (CID 177070937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).