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

C18H29N3O3S2 — CID 15984585

IUPAC2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C18H29N3O3S2/c1-2-3-4-5-6-9-19-12-14-7-8-16(22)21(14)10-11-25-18-20-15(13-26-18)17(23)24/h13-14,19H,2-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyAGDILSSHIQYIPZ-CQSZACIVSA-N
MW399.58 g/mol
LogP3.48
Rot. Bonds13

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

2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 15984585) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID15984585
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C18H29N3O3S2/c1-2-3-4-5-6-9-19-12-14-7-8-16(22)21(14)10-11-25-18-20-15(13-26-18)17(23)24/h13-14,19H,2-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyAGDILSSHIQYIPZ-CQSZACIVSA-N
XLogP3.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 15984585) is 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AGDILSSHIQYIPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-2-3-4-5-6-9-19-12-14-7-8-16(22)21(14)10-11-25-18-20-15(13-26-18)17(23)24/h13-14,19H,2-12H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 399.58 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 15984585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).