(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride

C17H31ClN4O2S — CID 119436423

IUPAC(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.Cl
InChIInChI=1S/C17H30N4O2S.ClH/c1-11(18)13-6-4-5-9-21(13)15(22)8-3-2-7-14-16-12(10-24-14)19-17(23)20-16;/h11-14,16H,2-10,18H2,1H3,(H2,19,20,23);1H/t11?,12-,13?,14-,16-;/m0./s1
InChIKeyDJTRXTXFQAEAJK-GHWGVGKBSA-N
MW390.98 g/mol
LogP1.86
Rot. Bonds6

About (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride

(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride (PubChem CID 119436423) has the molecular formula C17H31ClN4O2S and a molecular weight of 390.98 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride
PubChem CID119436423
Molecular FormulaC17H31ClN4O2S
Molecular Weight390.98 g/mol
Exact Mass390.19
IUPAC Name(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.Cl
InChIInChI=1S/C17H30N4O2S.ClH/c1-11(18)13-6-4-5-9-21(13)15(22)8-3-2-7-14-16-12(10-24-14)19-17(23)20-16;/h11-14,16H,2-10,18H2,1H3,(H2,19,20,23);1H/t11?,12-,13?,14-,16-;/m0./s1
InChIKeyDJTRXTXFQAEAJK-GHWGVGKBSA-N
XLogP1.86
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.98
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119371610
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 59125335
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
(3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 110205990
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
3-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione;hydrochloride
CID 119434403

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride?
The IUPAC name of (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride (CID 119436423) is (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride.
What is the SMILES notation for (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride?
The canonical SMILES for (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride is CC(N)C1CCCCN1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.Cl.
What is the InChIKey of (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride?
The InChIKey is DJTRXTXFQAEAJK-GHWGVGKBSA-N. The full InChI is InChI=1S/C17H30N4O2S.ClH/c1-11(18)13-6-4-5-9-21(13)15(22)8-3-2-7-14-16-12(10-24-14)19-17(23)20-16;/h11-14,16H,2-10,18H2,1H3,(H2,19,20,23);1H/t11?,12-,13?,14-,16-;/m0./s1.
What are the key properties of (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride?
(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride has a molecular weight of 390.98 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride is sourced from PubChem (CID 119436423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).