1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone

C24H29N5O2S — CID 58548549

IUPAC1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nccnc2OC2CCC(Nc3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C24H29N5O2S/c1-16(30)29-14-10-17(11-15-29)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-5,12-13,17-19H,6-11,14-15H2,1H3,(H,27,28)
InChIKeyWILXNMBMGZUKIZ-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.61
Rot. Bonds5

About 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone

1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone (PubChem CID 58548549) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone
PubChem CID58548549
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nccnc2OC2CCC(Nc3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C24H29N5O2S/c1-16(30)29-14-10-17(11-15-29)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-5,12-13,17-19H,6-11,14-15H2,1H3,(H,27,28)
InChIKeyWILXNMBMGZUKIZ-UHFFFAOYSA-N
XLogP4.61
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone (CID 58548549) is 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nccnc2OC2CCC(Nc3nc4ccccc4s3)CC2)CC1.
What is the InChIKey of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is WILXNMBMGZUKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-16(30)29-14-10-17(11-15-29)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-5,12-13,17-19H,6-11,14-15H2,1H3,(H,27,28).
What are the key properties of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone?
1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 451.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).