naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone

C24H23N3OS — CID 25477877

IUPACnaphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1
InChIInChI=1S/C24H23N3OS/c28-23(22-11-3-7-18-6-1-2-10-21(18)22)19-8-4-13-26(16-19)17-20-9-5-14-27(20)24-25-12-15-29-24/h1-3,5-7,9-12,14-15,19H,4,8,13,16-17H2/t19-/m1/s1
InChIKeyBDMMTCFAKZZXIH-LJQANCHMSA-N
MW401.54 g/mol
LogP5.18
Rot. Bonds5

About naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone

naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 25477877) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
PubChem CID25477877
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Namenaphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1
InChIInChI=1S/C24H23N3OS/c28-23(22-11-3-7-18-6-1-2-10-21(18)22)19-8-4-13-26(16-19)17-20-9-5-14-27(20)24-25-12-15-29-24/h1-3,5-7,9-12,14-15,19H,4,8,13,16-17H2/t19-/m1/s1
InChIKeyBDMMTCFAKZZXIH-LJQANCHMSA-N
XLogP5.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylthiophen-2-yl)-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25378657
N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide
CID 45227061
[1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-naphthalen-1-ylmethanone
CID 45220644
2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 45210797
(3R)-N-(3-fluorophenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 42311344
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
1-[3-[[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 42565190
N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 45250511
(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 42520305
[(3S)-1-cyclobutylpiperidin-3-yl]-naphthalen-1-ylmethanone
CID 42357685
[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42458728
N-[2-[[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide
CID 45170651

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone (CID 25477877) is naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone is O=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1.
What is the InChIKey of naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is BDMMTCFAKZZXIH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23N3OS/c28-23(22-11-3-7-18-6-1-2-10-21(18)22)19-8-4-13-26(16-19)17-20-9-5-14-27(20)24-25-12-15-29-24/h1-3,5-7,9-12,14-15,19H,4,8,13,16-17H2/t19-/m1/s1.
What are the key properties of naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone?
naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 401.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25477877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).