N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide

C23H27ClN4O2 — CID 53089588

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
SMILESCC(C)c1nc2ccc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc2o1
InChIInChI=1S/C23H27ClN4O2/c1-16(2)23-26-20-7-6-17(14-21(20)30-23)22(29)25-8-9-27-10-12-28(13-11-27)19-5-3-4-18(24)15-19/h3-7,14-16H,8-13H2,1-2H3,(H,25,29)
InChIKeyPNDMAROKYZHRKK-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.16
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide (PubChem CID 53089588) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
PubChem CID53089588
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
SMILESCC(C)c1nc2ccc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc2o1
InChIInChI=1S/C23H27ClN4O2/c1-16(2)23-26-20-7-6-17(14-21(20)30-23)22(29)25-8-9-27-10-12-28(13-11-27)19-5-3-4-18(24)15-19/h3-7,14-16H,8-13H2,1-2H3,(H,25,29)
InChIKeyPNDMAROKYZHRKK-UHFFFAOYSA-N
XLogP4.16
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide (CID 53089588) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide is CC(C)c1nc2ccc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc2o1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide?
The InChIKey is PNDMAROKYZHRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-16(2)23-26-20-7-6-17(14-21(20)30-23)22(29)25-8-9-27-10-12-28(13-11-27)19-5-3-4-18(24)15-19/h3-7,14-16H,8-13H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).