[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

C17H16N4O3S2 — CID 30700000

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H16N4O3S2/c1-12-15(26-16(20-12)13-5-2-10-25-13)17(23)24-11-14(22)21(8-3-6-18)9-4-7-19/h2,5,10H,3-4,8-9,11H2,1H3
InChIKeyNCNTXJPEMVTQQN-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.99
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 30700000) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
PubChem CID30700000
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H16N4O3S2/c1-12-15(26-16(20-12)13-5-2-10-25-13)17(23)24-11-14(22)21(8-3-6-18)9-4-7-19/h2,5,10H,3-4,8-9,11H2,1H3
InChIKeyNCNTXJPEMVTQQN-UHFFFAOYSA-N
XLogP2.99
TPSA107.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 30177914
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 27747926
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 55391741
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
4-methyl-N-(2-methylpropyl)-N-propan-2-yl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 55602184
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 27747759
[1-(ethylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 18199433
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 27206668
4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82427273
4-methyl-2-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxamide
CID 81341188
(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 7668495
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 32917799

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (CID 30700000) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccs2)sc1C(=O)OCC(=O)N(CCC#N)CCC#N.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is NCNTXJPEMVTQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-12-15(26-16(20-12)13-5-2-10-25-13)17(23)24-11-14(22)21(8-3-6-18)9-4-7-19/h2,5,10H,3-4,8-9,11H2,1H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 30700000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).