ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate

C14H24N4O2S — CID 107165741

IUPACethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC1(C)CCN(C)CC1
InChIInChI=1S/C14H24N4O2S/c1-4-20-13(19)10-11(15)17-21-12(10)16-9-14(2)5-7-18(3)8-6-14/h16H,4-9H2,1-3H3,(H2,15,17)
InChIKeyAQMIEKTWIZPRPO-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.05
Rot. Bonds5

About ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 107165741) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID107165741
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Nameethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC1(C)CCN(C)CC1
InChIInChI=1S/C14H24N4O2S/c1-4-20-13(19)10-11(15)17-21-12(10)16-9-14(2)5-7-18(3)8-6-14/h16H,4-9H2,1-3H3,(H2,15,17)
InChIKeyAQMIEKTWIZPRPO-UHFFFAOYSA-N
XLogP2.05
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methyl-1,2-thiazole-3,5-diamine
CID 107165740
ethyl 3-amino-5-(ethylamino)-1,2-thiazole-4-carboxylate
CID 14171364
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467
ethyl 3-amino-5-[(1-ethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103379244
3-amino-N-methyl-5-[(1-methylcyclopentyl)methylamino]-1,2-thiazole-4-carboxamide
CID 103380656
ethyl 3-amino-5-(piperidin-1-ylamino)-1,2-thiazole-4-carboxylate
CID 103383769
ethyl 3-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103383657
ethyl 3-amino-5-[[2-(diethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103384165
ethyl 3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383011
ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
CID 106174655
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
CID 103384598
ethyl 3-amino-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383041

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate (CID 107165741) is ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCC1(C)CCN(C)CC1.
What is the InChIKey of ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is AQMIEKTWIZPRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-20-13(19)10-11(15)17-21-12(10)16-9-14(2)5-7-18(3)8-6-14/h16H,4-9H2,1-3H3,(H2,15,17).
What are the key properties of ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 107165741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).