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

C17H26N4O3S2 — CID 67411001

IUPAC2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCCN(C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C17H26N4O3S2/c1-19-5-2-6-20(8-7-19)11-13-3-4-15(22)21(13)9-10-25-17-18-14(12-26-17)16(23)24/h12-13H,2-11H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyDNZPOWDFQCMRJR-CYBMUJFWSA-N
MW398.55 g/mol
LogP1.56
Rot. Bonds7

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

2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67411001) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67411001
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Name2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCCN(C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C17H26N4O3S2/c1-19-5-2-6-20(8-7-19)11-13-3-4-15(22)21(13)9-10-25-17-18-14(12-26-17)16(23)24/h12-13H,2-11H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyDNZPOWDFQCMRJR-CYBMUJFWSA-N
XLogP1.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67411001) is 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CN1CCCN(C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DNZPOWDFQCMRJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-19-5-2-6-20(8-7-19)11-13-3-4-15(22)21(13)9-10-25-17-18-14(12-26-17)16(23)24/h12-13H,2-11H2,1H3,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 398.55 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67411001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).