2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C26H29N7O4S — CID 59332108

IUPAC2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccc(OCC3(C)COC3)cc21
InChIInChI=1S/C26H29N7O4S/c1-26(14-36-15-26)16-37-17-3-4-21-22(11-17)31(2)25(35)33(21)24-30-19(13-38-24)23(34)29-18-12-28-6-5-20(18)32-9-7-27-8-10-32/h3-6,11-13,27H,7-10,14-16H2,1-2H3,(H,29,34)
InChIKeyNXOSNMSVPFDWAE-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.26
Rot. Bonds7

About 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332108) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332108
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccc(OCC3(C)COC3)cc21
InChIInChI=1S/C26H29N7O4S/c1-26(14-36-15-26)16-37-17-3-4-21-22(11-17)31(2)25(35)33(21)24-30-19(13-38-24)23(34)29-18-12-28-6-5-20(18)32-9-7-27-8-10-32/h3-6,11-13,27H,7-10,14-16H2,1-2H3,(H,29,34)
InChIKeyNXOSNMSVPFDWAE-UHFFFAOYSA-N
XLogP2.26
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332108) is 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccc(OCC3(C)COC3)cc21.
What is the InChIKey of 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NXOSNMSVPFDWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-26(14-36-15-26)16-37-17-3-4-21-22(11-17)31(2)25(35)33(21)24-30-19(13-38-24)23(34)29-18-12-28-6-5-20(18)32-9-7-27-8-10-32/h3-6,11-13,27H,7-10,14-16H2,1-2H3,(H,29,34).
What are the key properties of 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).