5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide

C19H26N6O3S — CID 118733360

IUPAC5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCC(C)c1cccc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C19H26N6O3S/c1-11(2)14-4-3-5-17(24-14)25-15-8-12(9-22-18(15)19(21)26)23-16-10-29(27,28)7-6-13(16)20/h3-5,8-9,11,13,16,23H,6-7,10,20H2,1-2H3,(H2,21,26)(H,24,25)/t13-,16+/m0/s1
InChIKeyLYICQKRLEUQWKM-XJKSGUPXSA-N
MW418.52 g/mol
LogP1.37
Rot. Bonds6

About 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 118733360) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide
PubChem CID118733360
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCC(C)c1cccc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C19H26N6O3S/c1-11(2)14-4-3-5-17(24-14)25-15-8-12(9-22-18(15)19(21)26)23-16-10-29(27,28)7-6-13(16)20/h3-5,8-9,11,13,16,23H,6-7,10,20H2,1-2H3,(H2,21,26)(H,24,25)/t13-,16+/m0/s1
InChIKeyLYICQKRLEUQWKM-XJKSGUPXSA-N
XLogP1.37
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 118733360) is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide is CC(C)c1cccc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)n1.
What is the InChIKey of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
The InChIKey is LYICQKRLEUQWKM-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-11(2)14-4-3-5-17(24-14)25-15-8-12(9-22-18(15)19(21)26)23-16-10-29(27,28)7-6-13(16)20/h3-5,8-9,11,13,16,23H,6-7,10,20H2,1-2H3,(H2,21,26)(H,24,25)/t13-,16+/m0/s1.
What are the key properties of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 118733360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).