2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide

C22H31N5O2S — CID 30618549

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N5O2S/c1-16-6-2-3-7-17(16)24-22(29)25-20(28)14-26-10-12-27(13-11-26)15-21-23-18-8-4-5-9-19(18)30-21/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H2,24,25,28,29)/t16-,17-/m1/s1
InChIKeyNDJSQJYOFFRUPK-IAGOWNOFSA-N
MW429.59 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide (PubChem CID 30618549) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
PubChem CID30618549
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N5O2S/c1-16-6-2-3-7-17(16)24-22(29)25-20(28)14-26-10-12-27(13-11-26)15-21-23-18-8-4-5-9-19(18)30-21/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H2,24,25,28,29)/t16-,17-/m1/s1
InChIKeyNDJSQJYOFFRUPK-IAGOWNOFSA-N
XLogP2.82
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
N-[(2-methylcyclohexyl)carbamoyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 17450417
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-methylcyclohexyl)acetamide
CID 24537642
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 112798567
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 9389557
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9391023
N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30626941
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8802357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide (CID 30618549) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide?
The InChIKey is NDJSQJYOFFRUPK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-16-6-2-3-7-17(16)24-22(29)25-20(28)14-26-10-12-27(13-11-26)15-21-23-18-8-4-5-9-19(18)30-21/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H2,24,25,28,29)/t16-,17-/m1/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide is sourced from PubChem (CID 30618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).