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

C10H15F2N5OS — CID 116671786

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCC(N)C2)sc1C(=O)NCC(F)F
InChIInChI=1S/C10H15F2N5OS/c11-6(12)3-15-9(18)7-8(14)16-10(19-7)17-2-1-5(13)4-17/h5-6H,1-4,13-14H2,(H,15,18)
InChIKeyXMTZBCOPONYXMA-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.26
Rot. Bonds4

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

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 116671786) has the molecular formula C10H15F2N5OS and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide
PubChem CID116671786
Molecular FormulaC10H15F2N5OS
Molecular Weight291.33 g/mol
Exact Mass291.10
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCC(N)C2)sc1C(=O)NCC(F)F
InChIInChI=1S/C10H15F2N5OS/c11-6(12)3-15-9(18)7-8(14)16-10(19-7)17-2-1-5(13)4-17/h5-6H,1-4,13-14H2,(H,15,18)
InChIKeyXMTZBCOPONYXMA-UHFFFAOYSA-N
XLogP0.26
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide (CID 116671786) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide is Nc1nc(N2CCC(N)C2)sc1C(=O)NCC(F)F.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XMTZBCOPONYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N5OS/c11-6(12)3-15-9(18)7-8(14)16-10(19-7)17-2-1-5(13)4-17/h5-6H,1-4,13-14H2,(H,15,18).
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 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)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116671786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).