[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

C18H25N5O3S — CID 120625160

IUPAC[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1
InChIInChI=1S/C18H25N5O3S/c1-13-11-14(4-6-19-13)18(24)22-7-9-23(10-8-22)27(25,26)16-12-21-17-15(16)3-2-5-20-17/h2-3,5,12-14,19H,4,6-11H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyLHTAJHGYXOXFMM-KBPBESRZSA-N
MW391.50 g/mol
LogP0.78
Rot. Bonds3

About [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 120625160) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID120625160
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1
InChIInChI=1S/C18H25N5O3S/c1-13-11-14(4-6-19-13)18(24)22-7-9-23(10-8-22)27(25,26)16-12-21-17-15(16)3-2-5-20-17/h2-3,5,12-14,19H,4,6-11H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyLHTAJHGYXOXFMM-KBPBESRZSA-N
XLogP0.78
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 120625160) is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1.
What is the InChIKey of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is LHTAJHGYXOXFMM-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-13-11-14(4-6-19-13)18(24)22-7-9-23(10-8-22)27(25,26)16-12-21-17-15(16)3-2-5-20-17/h2-3,5,12-14,19H,4,6-11H2,1H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 391.50 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120625160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).