[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone

C22H28N4O3S — CID 90610083

IUPAC[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(c2nc3ccccc3s2)C1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H28N4O3S/c27-20(24-10-12-25(13-11-24)21(28)18-7-4-14-29-18)16-5-3-9-26(15-16)22-23-17-6-1-2-8-19(17)30-22/h1-2,6,8,16,18H,3-5,7,9-15H2
InChIKeyCRMDIVCQFQLSSF-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.36
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone

[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 90610083) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
PubChem CID90610083
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(c2nc3ccccc3s2)C1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H28N4O3S/c27-20(24-10-12-25(13-11-24)21(28)18-7-4-14-29-18)16-5-3-9-26(15-16)22-23-17-6-1-2-8-19(17)30-22/h1-2,6,8,16,18H,3-5,7,9-15H2
InChIKeyCRMDIVCQFQLSSF-UHFFFAOYSA-N
XLogP2.36
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90610065
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 44917313
3-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]piperidin-1-yl]propanamide
CID 92612217

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone (CID 90610083) is [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone is O=C(C1CCCN(c2nc3ccccc3s2)C1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is CRMDIVCQFQLSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-20(24-10-12-25(13-11-24)21(28)18-7-4-14-29-18)16-5-3-9-26(15-16)22-23-17-6-1-2-8-19(17)30-22/h1-2,6,8,16,18H,3-5,7,9-15H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 428.56 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90610083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).