3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C24H21ClN6O3S — CID 71679635

IUPAC3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C24H21ClN6O3S/c1-14-11-29(23-21(26-13-35-23)22-27-16-7-6-15(25)10-17(16)28-22)8-9-30(14)20(32)12-31-18-4-2-3-5-19(18)34-24(31)33/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyKYANNUWFRKWDMQ-CQSZACIVSA-N
MW508.99 g/mol
LogP3.98
Rot. Bonds4

About 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 71679635) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID71679635
Molecular FormulaC24H21ClN6O3S
Molecular Weight508.99 g/mol
Exact Mass508.11
IUPAC Name3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C24H21ClN6O3S/c1-14-11-29(23-21(26-13-35-23)22-27-16-7-6-15(25)10-17(16)28-22)8-9-30(14)20(32)12-31-18-4-2-3-5-19(18)34-24(31)33/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyKYANNUWFRKWDMQ-CQSZACIVSA-N
XLogP3.98
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 71679635) is 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is C[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is KYANNUWFRKWDMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c1-14-11-29(23-21(26-13-35-23)22-27-16-7-6-15(25)10-17(16)28-22)8-9-30(14)20(32)12-31-18-4-2-3-5-19(18)34-24(31)33/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 508.99 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 71679635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).