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

C13H21N5OS — CID 116670754

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCN(CC1CC1)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C13H21N5OS/c1-17(6-8-2-3-8)12(19)10-11(15)16-13(20-10)18-5-4-9(14)7-18/h8-9H,2-7,14-15H2,1H3
InChIKeyBTMDHOSEYKRDQG-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.74
Rot. Bonds4

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

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 116670754) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID116670754
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCN(CC1CC1)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C13H21N5OS/c1-17(6-8-2-3-8)12(19)10-11(15)16-13(20-10)18-5-4-9(14)7-18/h8-9H,2-7,14-15H2,1H3
InChIKeyBTMDHOSEYKRDQG-UHFFFAOYSA-N
XLogP0.74
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-(4-aminopiperidin-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-1,3-thiazole-5-carboxamide
CID 116672356
4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
CID 116673068
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 116668392
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669705
[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-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide (CID 116670754) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide is CN(CC1CC1)C(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is BTMDHOSEYKRDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-17(6-8-2-3-8)12(19)10-11(15)16-13(20-10)18-5-4-9(14)7-18/h8-9H,2-7,14-15H2,1H3.
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 0.74, 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-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116670754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).