ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate

C22H27N5O3S2 — CID 139700352

IUPACethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc(-c2csc(N/C(N)=N/CCc3ccccc3OC)n2)s1
InChIInChI=1S/C22H27N5O3S2/c1-3-30-22(28)25-13-11-16-8-9-19(32-16)17-14-31-21(26-17)27-20(23)24-12-10-15-6-4-5-7-18(15)29-2/h4-9,14H,3,10-13H2,1-2H3,(H,25,28)(H3,23,24,26,27)
InChIKeyDNSKJFUPFXSCLB-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.14
Rot. Bonds10

About ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate

ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate (PubChem CID 139700352) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate
PubChem CID139700352
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Nameethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc(-c2csc(N/C(N)=N/CCc3ccccc3OC)n2)s1
InChIInChI=1S/C22H27N5O3S2/c1-3-30-22(28)25-13-11-16-8-9-19(32-16)17-14-31-21(26-17)27-20(23)24-12-10-15-6-4-5-7-18(15)29-2/h4-9,14H,3,10-13H2,1-2H3,(H,25,28)(H3,23,24,26,27)
InChIKeyDNSKJFUPFXSCLB-UHFFFAOYSA-N
XLogP4.14
TPSA110.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-3-yl]methyl]acetamide
CID 139700349
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride
CID 139729799
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
CID 67808397
N-[[5-[2-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 139700361
2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine
CID 110924670
1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 139707644
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
2-methoxy-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide
CID 47014812
N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 31685380
N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 67849968
(2S)-2-amino-3,3-dimethyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]butanamide
CID 119696599
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate (CID 139700352) is ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate is CCOC(=O)NCCc1ccc(-c2csc(N/C(N)=N/CCc3ccccc3OC)n2)s1.
What is the InChIKey of ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate?
The InChIKey is DNSKJFUPFXSCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-3-30-22(28)25-13-11-16-8-9-19(32-16)17-14-31-21(26-17)27-20(23)24-12-10-15-6-4-5-7-18(15)29-2/h4-9,14H,3,10-13H2,1-2H3,(H,25,28)(H3,23,24,26,27).
What are the key properties of ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate?
ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate has a molecular weight of 473.62 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate is sourced from PubChem (CID 139700352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).