1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one

C18H28N4OS — CID 134690373

IUPAC1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCC2C(C[C@@H](CN3CCCC3)N2c2nccs2)C1
InChIInChI=1S/C18H28N4OS/c1-2-17(23)21-9-5-16-14(12-21)11-15(13-20-7-3-4-8-20)22(16)18-19-6-10-24-18/h6,10,14-16H,2-5,7-9,11-13H2,1H3/t14?,15-,16?/m0/s1
InChIKeyNWSXEDIZNHEFSL-PCKAHOCUSA-N
MW348.52 g/mol
LogP2.44
Rot. Bonds4

About 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one

1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 134690373) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID134690373
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCC2C(C[C@@H](CN3CCCC3)N2c2nccs2)C1
InChIInChI=1S/C18H28N4OS/c1-2-17(23)21-9-5-16-14(12-21)11-15(13-20-7-3-4-8-20)22(16)18-19-6-10-24-18/h6,10,14-16H,2-5,7-9,11-13H2,1H3/t14?,15-,16?/m0/s1
InChIKeyNWSXEDIZNHEFSL-PCKAHOCUSA-N
XLogP2.44
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 127022677
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 127022841
2-[(2S,3aR,7aS)-5-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
CID 97386850
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71692446
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619300
1-propanoyl-2-(1,3-thiazol-2-yl)diazinane-3-carboxylic acid
CID 175892964
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 126787790
2-methoxy-1-[3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 72930668
[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693040
(3R)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30072707
2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 97460123

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one (CID 134690373) is 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one is CCC(=O)N1CCC2C(C[C@@H](CN3CCCC3)N2c2nccs2)C1.
What is the InChIKey of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is NWSXEDIZNHEFSL-PCKAHOCUSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-2-17(23)21-9-5-16-14(12-21)11-15(13-20-7-3-4-8-20)22(16)18-19-6-10-24-18/h6,10,14-16H,2-5,7-9,11-13H2,1H3/t14?,15-,16?/m0/s1.
What are the key properties of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 348.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 134690373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).