[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone

C19H21N5OS — CID 72874396

IUPAC[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
SMILESCCNc1ncc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C19H21N5OS/c1-2-20-19-21-10-14(11-22-19)18(25)24-9-5-6-13(12-24)17-23-15-7-3-4-8-16(15)26-17/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3,(H,20,21,22)
InChIKeyMNNDQSAGUPQOIO-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.54
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone (PubChem CID 72874396) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
PubChem CID72874396
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
SMILESCCNc1ncc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C19H21N5OS/c1-2-20-19-21-10-14(11-22-19)18(25)24-9-5-6-13(12-24)17-23-15-7-3-4-8-16(15)26-17/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3,(H,20,21,22)
InChIKeyMNNDQSAGUPQOIO-UHFFFAOYSA-N
XLogP3.54
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone (CID 72874396) is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone is CCNc1ncc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cn1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
The InChIKey is MNNDQSAGUPQOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-2-20-19-21-10-14(11-22-19)18(25)24-9-5-6-13(12-24)17-23-15-7-3-4-8-16(15)26-17/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3,(H,20,21,22).
What are the key properties of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone has a molecular weight of 367.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72874396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).