[(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

C19H29N3OS — CID 120639442

IUPAC[(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC(c3nc4c(s3)CCCC4)C2)CCN1
InChIInChI=1S/C19H29N3OS/c1-13-11-14(8-9-20-13)19(23)22-10-4-5-15(12-22)18-21-16-6-2-3-7-17(16)24-18/h13-15,20H,2-12H2,1H3/t13-,14-,15?/m0/s1
InChIKeyWFRWMGQCDKJSQD-ZYOSVBKOSA-N
MW347.53 g/mol
LogP3.12
Rot. Bonds2

About [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

[(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 120639442) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
PubChem CID120639442
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name[(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC(c3nc4c(s3)CCCC4)C2)CCN1
InChIInChI=1S/C19H29N3OS/c1-13-11-14(8-9-20-13)19(23)22-10-4-5-15(12-22)18-21-16-6-2-3-7-17(16)24-18/h13-15,20H,2-12H2,1H3/t13-,14-,15?/m0/s1
InChIKeyWFRWMGQCDKJSQD-ZYOSVBKOSA-N
XLogP3.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124610984
5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 122138010
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylpiperidine-4-carboxamide
CID 106739831
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-methylpiperidin-4-yl)methanone
CID 106740019
[(2S,4S)-2-methylpiperidin-4-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 120625537
(2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 99621725
2,2-dimethyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110289961
1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71683914
[(2S,4S)-2-methylpiperidin-4-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 120636549
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120629924
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106832199

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (CID 120639442) is [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCCC(c3nc4c(s3)CCCC4)C2)CCN1.
What is the InChIKey of [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is WFRWMGQCDKJSQD-ZYOSVBKOSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-13-11-14(8-9-20-13)19(23)22-10-4-5-15(12-22)18-21-16-6-2-3-7-17(16)24-18/h13-15,20H,2-12H2,1H3/t13-,14-,15?/m0/s1.
What are the key properties of [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
[(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 347.53 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120639442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).