(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone

C12H17N3OS — CID 82194153

IUPAC(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone
SMILESNc1nc2c(s1)CN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C12H17N3OS/c13-12-14-9-6-15(7-10(9)17-12)11(16)8-4-2-1-3-5-8/h8H,1-7H2,(H2,13,14)
InChIKeyPAYNMNOXJCHJFI-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.15
Rot. Bonds1

About (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone

(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone (PubChem CID 82194153) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone.

Molecular Properties

Compound Name(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone
PubChem CID82194153
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone
SMILESNc1nc2c(s1)CN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C12H17N3OS/c13-12-14-9-6-15(7-10(9)17-12)11(16)8-4-2-1-3-5-8/h8H,1-7H2,(H2,13,14)
InChIKeyPAYNMNOXJCHJFI-UHFFFAOYSA-N
XLogP2.15
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone?
The IUPAC name of (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone (CID 82194153) is (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone.
What is the SMILES notation for (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone?
The canonical SMILES for (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone is Nc1nc2c(s1)CN(C(=O)C1CCCCC1)C2.
What is the InChIKey of (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone?
The InChIKey is PAYNMNOXJCHJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-12-14-9-6-15(7-10(9)17-12)11(16)8-4-2-1-3-5-8/h8H,1-7H2,(H2,13,14).
What are the key properties of (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone?
(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone has a molecular weight of 251.35 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-cyclohexylmethanone is sourced from PubChem (CID 82194153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).