1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one

C21H31N5O6S2 — CID 166808674

IUPAC1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one
SMILESNCc1ccnc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](N3CCCCC3=O)C2)c1
InChIInChI=1S/C21H31N5O6S2/c22-13-16-4-5-23-19(11-16)34(31,32)25-14-17(21(28)24-7-9-33(29,30)10-8-24)12-18(15-25)26-6-2-1-3-20(26)27/h4-5,11,17-18H,1-3,6-10,12-15,22H2/t17-,18+/m0/s1
InChIKeyLRGILONCTRBRJA-ZWKOTPCHSA-N
MW513.64 g/mol
LogP-0.81
Rot. Bonds5

About 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one

1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one (PubChem CID 166808674) has the molecular formula C21H31N5O6S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one
PubChem CID166808674
Molecular FormulaC21H31N5O6S2
Molecular Weight513.64 g/mol
Exact Mass513.17
IUPAC Name1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one
SMILESNCc1ccnc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](N3CCCCC3=O)C2)c1
InChIInChI=1S/C21H31N5O6S2/c22-13-16-4-5-23-19(11-16)34(31,32)25-14-17(21(28)24-7-9-33(29,30)10-8-24)12-18(15-25)26-6-2-1-3-20(26)27/h4-5,11,17-18H,1-3,6-10,12-15,22H2/t17-,18+/m0/s1
InChIKeyLRGILONCTRBRJA-ZWKOTPCHSA-N
XLogP-0.81
TPSA151.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one (CID 166808674) is 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one is NCc1ccnc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](N3CCCCC3=O)C2)c1.
What is the InChIKey of 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one?
The InChIKey is LRGILONCTRBRJA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N5O6S2/c22-13-16-4-5-23-19(11-16)34(31,32)25-14-17(21(28)24-7-9-33(29,30)10-8-24)12-18(15-25)26-6-2-1-3-20(26)27/h4-5,11,17-18H,1-3,6-10,12-15,22H2/t17-,18+/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one?
1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one has a molecular weight of 513.64 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[[4-(aminomethyl)-2-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 166808674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).