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

C14H24N4O2S — CID 103378467

IUPACethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCN1CCCCCC1
InChIInChI=1S/C14H24N4O2S/c1-2-20-14(19)11-12(15)17-21-13(11)16-7-10-18-8-5-3-4-6-9-18/h16H,2-10H2,1H3,(H2,15,17)
InChIKeyDRGNKVCSONVPAD-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.19
Rot. Bonds6

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

ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103378467) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
PubChem CID103378467
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Nameethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCN1CCCCCC1
InChIInChI=1S/C14H24N4O2S/c1-2-20-14(19)11-12(15)17-21-13(11)16-7-10-18-8-5-3-4-6-9-18/h16H,2-10H2,1H3,(H2,15,17)
InChIKeyDRGNKVCSONVPAD-UHFFFAOYSA-N
XLogP2.19
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-5-(piperidin-1-ylamino)-1,2-thiazole-4-carboxylate
CID 103383769
methyl 3-amino-5-(2-morpholin-4-ylethylamino)-1,2-thiazole-4-carboxylate
CID 103382611
ethyl 3-amino-5-(ethylamino)-1,2-thiazole-4-carboxylate
CID 14171364
5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359429
ethyl 3-amino-5-[2-(cyclopenten-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 106174609
ethyl 3-amino-5-(3-cyclopentylpropylamino)-1,2-thiazole-4-carboxylate
CID 106015648
ethyl 3-amino-5-[(1-ethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103379244
3-amino-N-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxamide
CID 103380124
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
CID 103384598
ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 107165741
ethyl 3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383011
3-amino-N-methyl-5-(2-thiomorpholin-4-ylethylamino)-1,2-thiazole-4-carboxamide
CID 106327720

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate (CID 103378467) is ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCCN1CCCCCC1.
What is the InChIKey of ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is DRGNKVCSONVPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-2-20-14(19)11-12(15)17-21-13(11)16-7-10-18-8-5-3-4-6-9-18/h16H,2-10H2,1H3,(H2,15,17).
What are the key properties of ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103378467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).