benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C24H28N4O3S — CID 39969779

IUPACbenzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@@H](C)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H28N4O3S/c1-17(25-24(30)31-16-19-8-4-3-5-9-19)23(29)28-14-12-27(13-15-28)18(2)22-26-20-10-6-7-11-21(20)32-22/h3-11,17-18H,12-16H2,1-2H3,(H,25,30)/t17-,18-/m1/s1
InChIKeyWICUOLAEPWJZRR-QZTJIDSGSA-N
MW452.58 g/mol
LogP3.82
Rot. Bonds6

About benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 39969779) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID39969779
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Namebenzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@@H](C)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H28N4O3S/c1-17(25-24(30)31-16-19-8-4-3-5-9-19)23(29)28-14-12-27(13-15-28)18(2)22-26-20-10-6-7-11-21(20)32-22/h3-11,17-18H,12-16H2,1-2H3,(H,25,30)/t17-,18-/m1/s1
InChIKeyWICUOLAEPWJZRR-QZTJIDSGSA-N
XLogP3.82
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 39969779) is benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@@H](C)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is WICUOLAEPWJZRR-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17(25-24(30)31-16-19-8-4-3-5-9-19)23(29)28-14-12-27(13-15-28)18(2)22-26-20-10-6-7-11-21(20)32-22/h3-11,17-18H,12-16H2,1-2H3,(H,25,30)/t17-,18-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 452.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 39969779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).