4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide

C12H21N5O2S — CID 116670698

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide
SMILESCCN(CCO)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H21N5O2S/c1-2-16(5-6-18)11(19)9-10(14)15-12(20-9)17-4-3-8(13)7-17/h8,18H,2-7,13-14H2,1H3
InChIKeyRGGQUUHHBCKZJM-UHFFFAOYSA-N
MW299.40 g/mol
LogP-0.28
Rot. Bonds5

About 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide

4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide (PubChem CID 116670698) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide
PubChem CID116670698
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide
SMILESCCN(CCO)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H21N5O2S/c1-2-16(5-6-18)11(19)9-10(14)15-12(20-9)17-4-3-8(13)7-17/h8,18H,2-7,13-14H2,1H3
InChIKeyRGGQUUHHBCKZJM-UHFFFAOYSA-N
XLogP-0.28
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116670754
4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116672055
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116673716
4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 116670590
4-amino-2-(3-aminopyrrolidin-1-yl)-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057
4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
CID 116673068
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669705
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-ethoxypropyl)-1,3-thiazole-5-carboxamide
CID 116672973
[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 116667593
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)-1,3-thiazole-5-carboxamide
CID 116673365
4-amino-2-[(3R)-3-aminopiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 95732618
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 116668392

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide (CID 116670698) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide is CCN(CCO)C(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is RGGQUUHHBCKZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-2-16(5-6-18)11(19)9-10(14)15-12(20-9)17-4-3-8(13)7-17/h8,18H,2-7,13-14H2,1H3.
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 299.40 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116670698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).