tert-butyl N-[2-[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]ethyl]carbamate

C31H35N7O3S — CID 58095114

IUPACtert-butyl N-[2-[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]ethyl]carbamate
SMILESCc1nc2ccc(CCNC(=O)OC(C)(C)C)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
InChIInChI=1S/C31H35N7O3S/c1-20-26(37-18-21(13-14-23(37)34-20)15-16-32-30(39)41-31(2,3)4)29-35-25(22-10-6-5-7-11-22)27(42-29)28-33-19-38(36-28)24-12-8-9-17-40-24/h5-7,10-11,13-14,18-19,24H,8-9,12,15-17H2,1-4H3,(H,32,39)
InChIKeyUKTTXKDOFYVELA-UHFFFAOYSA-N
MW585.73 g/mol
LogP6.46
Rot. Bonds7

About tert-butyl N-[2-[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]ethyl]carbamate

tert-butyl N-[2-[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]ethyl]carbamate (PubChem CID 58095114) has the molecular formula C31H35N7O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is tert-butyl N-[2-[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]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[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]ethyl]carbamate
PubChem CID58095114
Molecular FormulaC31H35N7O3S
Molecular Weight585.73 g/mol
Exact Mass585.25
IUPAC Nametert-butyl N-[2-[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]ethyl]carbamate
SMILESCc1nc2ccc(CCNC(=O)OC(C)(C)C)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
InChIInChI=1S/C31H35N7O3S/c1-20-26(37-18-21(13-14-23(37)34-20)15-16-32-30(39)41-31(2,3)4)29-35-25(22-10-6-5-7-11-22)27(42-29)28-33-19-38(36-28)24-12-8-9-17-40-24/h5-7,10-11,13-14,18-19,24H,8-9,12,15-17H2,1-4H3,(H,32,39)
InChIKeyUKTTXKDOFYVELA-UHFFFAOYSA-N
XLogP6.46
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[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]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[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]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[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]ethyl]carbamate (CID 58095114) is tert-butyl N-[2-[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]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[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]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[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]ethyl]carbamate is Cc1nc2ccc(CCNC(=O)OC(C)(C)C)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1.
What is the InChIKey of tert-butyl N-[2-[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]ethyl]carbamate?
The InChIKey is UKTTXKDOFYVELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3S/c1-20-26(37-18-21(13-14-23(37)34-20)15-16-32-30(39)41-31(2,3)4)29-35-25(22-10-6-5-7-11-22)27(42-29)28-33-19-38(36-28)24-12-8-9-17-40-24/h5-7,10-11,13-14,18-19,24H,8-9,12,15-17H2,1-4H3,(H,32,39).
What are the key properties of tert-butyl N-[2-[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]ethyl]carbamate?
tert-butyl N-[2-[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]ethyl]carbamate has a molecular weight of 585.73 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[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]ethyl]carbamate is sourced from PubChem (CID 58095114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).