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

C18H24N6O3S — CID 71547342

IUPAC5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIInChI=1S/C18H24N6O3S/c1-10-5-11(2)22-16(6-10)24-14-7-12(8-21-17(14)18(20)25)23-15-9-28(26,27)4-3-13(15)19/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m0/s1
InChIKeyOVSQQNNOSFCOQB-DZGCQCFKSA-N
MW404.50 g/mol
LogP0.86
Rot. Bonds5

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

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 71547342) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
PubChem CID71547342
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIInChI=1S/C18H24N6O3S/c1-10-5-11(2)22-16(6-10)24-14-7-12(8-21-17(14)18(20)25)23-15-9-28(26,27)4-3-13(15)19/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m0/s1
InChIKeyOVSQQNNOSFCOQB-DZGCQCFKSA-N
XLogP0.86
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 50.86
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-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 71547342) is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide is Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1.
What is the InChIKey of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The InChIKey is OVSQQNNOSFCOQB-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-10-5-11(2)22-16(6-10)24-14-7-12(8-21-17(14)18(20)25)23-15-9-28(26,27)4-3-13(15)19/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m0/s1.
What are the key properties of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 0.86, 5 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-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 71547342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).