tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate

C33H40N8O3S — CID 58095139

IUPACtert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate
SMILESCc1nc2ccc(CN(C)CCNC(=O)OC(C)(C)C)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
InChIInChI=1S/C33H40N8O3S/c1-22-28(40-20-23(14-15-25(40)36-22)19-39(5)17-16-34-32(42)44-33(2,3)4)31-37-27(24-11-7-6-8-12-24)29(45-31)30-35-21-41(38-30)26-13-9-10-18-43-26/h6-8,11-12,14-15,20-21,26H,9-10,13,16-19H2,1-5H3,(H,34,42)
InChIKeySZQAKXZUQVPWQC-UHFFFAOYSA-N
MW628.80 g/mol
LogP6.35
Rot. Bonds9

About tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate

tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate (PubChem CID 58095139) has the molecular formula C33H40N8O3S and a molecular weight of 628.80 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate
PubChem CID58095139
Molecular FormulaC33H40N8O3S
Molecular Weight628.80 g/mol
Exact Mass628.29
IUPAC Nametert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate
SMILESCc1nc2ccc(CN(C)CCNC(=O)OC(C)(C)C)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
InChIInChI=1S/C33H40N8O3S/c1-22-28(40-20-23(14-15-25(40)36-22)19-39(5)17-16-34-32(42)44-33(2,3)4)31-37-27(24-11-7-6-8-12-24)29(45-31)30-35-21-41(38-30)26-13-9-10-18-43-26/h6-8,11-12,14-15,20-21,26H,9-10,13,16-19H2,1-5H3,(H,34,42)
InChIKeySZQAKXZUQVPWQC-UHFFFAOYSA-N
XLogP6.35
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate (CID 58095139) is tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate is Cc1nc2ccc(CN(C)CCNC(=O)OC(C)(C)C)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1.
What is the InChIKey of tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate?
The InChIKey is SZQAKXZUQVPWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3S/c1-22-28(40-20-23(14-15-25(40)36-22)19-39(5)17-16-34-32(42)44-33(2,3)4)31-37-27(24-11-7-6-8-12-24)29(45-31)30-35-21-41(38-30)26-13-9-10-18-43-26/h6-8,11-12,14-15,20-21,26H,9-10,13,16-19H2,1-5H3,(H,34,42).
What are the key properties of tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate has a molecular weight of 628.80 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 58095139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).