4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide

C24H29N5O3S2 — CID 159606715

IUPAC4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide
SMILESCCOc1ccc(C(N)=O)cc1Cc1nc(-c2sc(C(=O)N3CCCN(C)CC3)nc2C)cs1
InChIInChI=1S/C24H29N5O3S2/c1-4-32-19-7-6-16(22(25)30)12-17(19)13-20-27-18(14-33-20)21-15(2)26-23(34-21)24(31)29-9-5-8-28(3)10-11-29/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H2,25,30)
InChIKeyMMEBDCURGDETMQ-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.44
Rot. Bonds7

About 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide

4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide (PubChem CID 159606715) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide
PubChem CID159606715
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC Name4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide
SMILESCCOc1ccc(C(N)=O)cc1Cc1nc(-c2sc(C(=O)N3CCCN(C)CC3)nc2C)cs1
InChIInChI=1S/C24H29N5O3S2/c1-4-32-19-7-6-16(22(25)30)12-17(19)13-20-27-18(14-33-20)21-15(2)26-23(34-21)24(31)29-9-5-8-28(3)10-11-29/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H2,25,30)
InChIKeyMMEBDCURGDETMQ-UHFFFAOYSA-N
XLogP3.44
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-ethoxybenzamide
CID 157087851
3-[[4-[4-methyl-2-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 161448338
3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzamide
CID 152878110
3-[[4-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 158919249
3-[[4-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 162029801
3-[[4-(2-amino-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzamide
CID 159105325
3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide
CID 158405486
4-propan-2-yloxy-3-[[4-(4-propan-2-yl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 159526318
3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 159636031
4-methoxy-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 160695214
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 146956911
(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide (CID 159606715) is 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide is CCOc1ccc(C(N)=O)cc1Cc1nc(-c2sc(C(=O)N3CCCN(C)CC3)nc2C)cs1.
What is the InChIKey of 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide?
The InChIKey is MMEBDCURGDETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-4-32-19-7-6-16(22(25)30)12-17(19)13-20-27-18(14-33-20)21-15(2)26-23(34-21)24(31)29-9-5-8-28(3)10-11-29/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H2,25,30).
What are the key properties of 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide?
4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 159606715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).