butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C22H37N3O3S2 — CID 59752156

IUPACbutyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)OCCCC)cs1
InChIInChI=1S/C22H37N3O3S2/c1-3-5-7-8-9-12-23-16-18-10-11-20(26)25(18)13-15-29-22-24-19(17-30-22)21(27)28-14-6-4-2/h17-18,23H,3-16H2,1-2H3/t18-/m1/s1
InChIKeyRUQRXNKONBIKEC-GOSISDBHSA-N
MW455.69 g/mol
LogP4.74
Rot. Bonds16

About butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 59752156) has the molecular formula C22H37N3O3S2 and a molecular weight of 455.69 g/mol. Its IUPAC name is butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID59752156
Molecular FormulaC22H37N3O3S2
Molecular Weight455.69 g/mol
Exact Mass455.23
IUPAC Namebutyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)OCCCC)cs1
InChIInChI=1S/C22H37N3O3S2/c1-3-5-7-8-9-12-23-16-18-10-11-20(26)25(18)13-15-29-22-24-19(17-30-22)21(27)28-14-6-4-2/h17-18,23H,3-16H2,1-2H3/t18-/m1/s1
InChIKeyRUQRXNKONBIKEC-GOSISDBHSA-N
XLogP4.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 59752156) is butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCCCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)OCCCC)cs1.
What is the InChIKey of butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RUQRXNKONBIKEC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H37N3O3S2/c1-3-5-7-8-9-12-23-16-18-10-11-20(26)25(18)13-15-29-22-24-19(17-30-22)21(27)28-14-6-4-2/h17-18,23H,3-16H2,1-2H3/t18-/m1/s1.
What are the key properties of butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 455.69 g/mol, XLogP of 4.74, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59752156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).