methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate

C19H29N5O3S2 — CID 45247970

IUPACmethyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCc1c(C(=O)N2CCCN(C)CC2)nc2sccn12
InChIInChI=1S/C19H29N5O3S2/c1-22-6-4-7-23(9-8-22)17(25)16-15(24-10-12-29-19(24)21-16)13-20-14(5-11-28-3)18(26)27-2/h10,12,14,20H,4-9,11,13H2,1-3H3
InChIKeyLLNSTCIWHPGZRK-UHFFFAOYSA-N
MW439.61 g/mol
LogP1.56
Rot. Bonds8

About methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate

methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate (PubChem CID 45247970) has the molecular formula C19H29N5O3S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate
PubChem CID45247970
Molecular FormulaC19H29N5O3S2
Molecular Weight439.61 g/mol
Exact Mass439.17
IUPAC Namemethyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCc1c(C(=O)N2CCCN(C)CC2)nc2sccn12
InChIInChI=1S/C19H29N5O3S2/c1-22-6-4-7-23(9-8-22)17(25)16-15(24-10-12-29-19(24)21-16)13-20-14(5-11-28-3)18(26)27-2/h10,12,14,20H,4-9,11,13H2,1-3H3
InChIKeyLLNSTCIWHPGZRK-UHFFFAOYSA-N
XLogP1.56
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate
CID 45180585
azocan-1-yl-[5-[(2-methylsulfanylethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 45176633
pyrrolidin-1-yl-[5-[[[(2R)-1-thiophen-3-ylpropan-2-yl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 29087709
[5-[[1-(2-chlorophenyl)ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 45212751
[5-[[(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 45214817
[5-[[ethyl(2-pyrazol-1-ylethyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28641621
[5-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45200191
[5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 25287530
[5-[[2-(4-propan-2-yloxyphenyl)ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 31016740
[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-piperidin-1-ylmethanone
CID 42290230
[5-[[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 25274683
piperidin-1-yl-[5-(thiomorpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 31005446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate (CID 45247970) is methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NCc1c(C(=O)N2CCCN(C)CC2)nc2sccn12.
What is the InChIKey of methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate?
The InChIKey is LLNSTCIWHPGZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S2/c1-22-6-4-7-23(9-8-22)17(25)16-15(24-10-12-29-19(24)21-16)13-20-14(5-11-28-3)18(26)27-2/h10,12,14,20H,4-9,11,13H2,1-3H3.
What are the key properties of methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate?
methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate has a molecular weight of 439.61 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 45247970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).