4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide

C11H17F2N5OS — CID 116673716

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCN(CC(F)F)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C11H17F2N5OS/c1-17(5-7(12)13)10(19)8-9(15)16-11(20-8)18-3-2-6(14)4-18/h6-7H,2-5,14-15H2,1H3
InChIKeyXOAWYPAQNDPXHC-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.60
Rot. Bonds4

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

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 116673716) has the molecular formula C11H17F2N5OS and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID116673716
Molecular FormulaC11H17F2N5OS
Molecular Weight305.35 g/mol
Exact Mass305.11
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCN(CC(F)F)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C11H17F2N5OS/c1-17(5-7(12)13)10(19)8-9(15)16-11(20-8)18-3-2-6(14)4-18/h6-7H,2-5,14-15H2,1H3
InChIKeyXOAWYPAQNDPXHC-UHFFFAOYSA-N
XLogP0.60
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 116670590
4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116672055
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-prop-2-ynyl-1,3-thiazole-5-carboxamide
CID 116671883
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116672068
4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide
CID 116670698
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
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[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
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4-amino-2-(4-aminopiperidin-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-1,3-thiazole-5-carboxamide
CID 116672356
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
CID 116666789
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-(2-propan-2-yloxyethyl)-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide (CID 116673716) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide is CN(CC(F)F)C(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is XOAWYPAQNDPXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N5OS/c1-17(5-7(12)13)10(19)8-9(15)16-11(20-8)18-3-2-6(14)4-18/h6-7H,2-5,14-15H2,1H3.
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 305.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116673716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).