2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C22H27N5O5S — CID 140519328

IUPAC2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)cs1)C1CCCN1C(=O)O
InChIInChI=1S/C22H27N5O5S/c28-13-12-25-8-10-26(11-9-25)20(30)16-5-3-15(4-6-16)17-14-33-21(23-17)24-19(29)18-2-1-7-27(18)22(31)32/h3-6,14,18,28H,1-2,7-13H2,(H,31,32)(H,23,24,29)
InChIKeyXCBPBMJCNUINIT-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.64
Rot. Bonds6

About 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 140519328) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID140519328
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)cs1)C1CCCN1C(=O)O
InChIInChI=1S/C22H27N5O5S/c28-13-12-25-8-10-26(11-9-25)20(30)16-5-3-15(4-6-16)17-14-33-21(23-17)24-19(29)18-2-1-7-27(18)22(31)32/h3-6,14,18,28H,1-2,7-13H2,(H,31,32)(H,23,24,29)
InChIKeyXCBPBMJCNUINIT-UHFFFAOYSA-N
XLogP1.64
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[4-(cyclopropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140519327
2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140519325
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 91091124
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
1-butanoyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 60546506
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436246

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 140519328) is 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1nc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)cs1)C1CCCN1C(=O)O.
What is the InChIKey of 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XCBPBMJCNUINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c28-13-12-25-8-10-26(11-9-25)20(30)16-5-3-15(4-6-16)17-14-33-21(23-17)24-19(29)18-2-1-7-27(18)22(31)32/h3-6,14,18,28H,1-2,7-13H2,(H,31,32)(H,23,24,29).
What are the key properties of 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 473.56 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140519328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).