N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide

C28H27N9O3 — CID 135302421

IUPACN-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C)n5)CC4)c3)nc2c1
InChIInChI=1S/C28H27N9O3/c1-18(38)30-21-8-9-24-22(17-21)31-27(40-24)20-10-11-29-23(16-20)28(39)37-14-12-36(13-15-37)25(19-6-4-3-5-7-19)26-32-34-35(2)33-26/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,38)/t25-/m1/s1
InChIKeyVMAAUIZLAZYALS-RUZDIDTESA-N
MW537.58 g/mol
LogP2.92
Rot. Bonds6

About N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide

N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 135302421) has the molecular formula C28H27N9O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
PubChem CID135302421
Molecular FormulaC28H27N9O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC NameN-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C)n5)CC4)c3)nc2c1
InChIInChI=1S/C28H27N9O3/c1-18(38)30-21-8-9-24-22(17-21)31-27(40-24)20-10-11-29-23(16-20)28(39)37-14-12-36(13-15-37)25(19-6-4-3-5-7-19)26-32-34-35(2)33-26/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,38)/t25-/m1/s1
InChIKeyVMAAUIZLAZYALS-RUZDIDTESA-N
XLogP2.92
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (CID 135302421) is N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C)n5)CC4)c3)nc2c1.
What is the InChIKey of N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is VMAAUIZLAZYALS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27N9O3/c1-18(38)30-21-8-9-24-22(17-21)31-27(40-24)20-10-11-29-23(16-20)28(39)37-14-12-36(13-15-37)25(19-6-4-3-5-7-19)26-32-34-35(2)33-26/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,38)/t25-/m1/s1.
What are the key properties of N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 537.58 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(R)-(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 135302421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).