(4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C14H22N4O2S — CID 70708422

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ncc[nH]1)CCN2CC1CC1
InChIInChI=1S/C14H22N4O2S/c19-21(20)9-12-13(10-21)18(8-14-15-3-4-16-14)6-5-17(12)7-11-1-2-11/h3-4,11-13H,1-2,5-10H2,(H,15,16)/t12-,13+/m1/s1
InChIKeyHQXSCKKAIKUZRC-OLZOCXBDSA-N
MW310.42 g/mol
LogP0.10
Rot. Bonds4

About (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70708422) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70708422
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ncc[nH]1)CCN2CC1CC1
InChIInChI=1S/C14H22N4O2S/c19-21(20)9-12-13(10-21)18(8-14-15-3-4-16-14)6-5-17(12)7-11-1-2-11/h3-4,11-13H,1-2,5-10H2,(H,15,16)/t12-,13+/m1/s1
InChIKeyHQXSCKKAIKUZRC-OLZOCXBDSA-N
XLogP0.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70771745
(4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70783585
(4aR*,7aS*)-1-methyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728375
(4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
(2S)-2-(1H-imidazol-2-yl)-1-(2-propylsulfonylethyl)piperidine
CID 97098881
(4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787879
1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 154896036
4-[(1-Methylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 77850619
4-(1H-imidazol-2-ylmethyl)-1,4-thiazinane 1,1-dioxide
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1-(1H-imidazol-2-ylmethyl)-4-methylsulfonylpiperidine
CID 155181375
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,1-dioxothiolan-3-amine
CID 55150345
[3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 55158157

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70708422) is (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ncc[nH]1)CCN2CC1CC1.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is HQXSCKKAIKUZRC-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O2S/c19-21(20)9-12-13(10-21)18(8-14-15-3-4-16-14)6-5-17(12)7-11-1-2-11/h3-4,11-13H,1-2,5-10H2,(H,15,16)/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 310.42 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70708422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).