5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide

C20H22ClN5O3S2 — CID 90137859

IUPAC5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3cnn4ccccc34)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H22ClN5O3S2/c1-19(2)18(22)25-20(3,11-31(19,28)29)16-13(21)8-15(30-16)17(27)23-9-12-10-24-26-7-5-4-6-14(12)26/h4-8,10H,9,11H2,1-3H3,(H2,22,25)(H,23,27)/t20-/m0/s1
InChIKeyJNGKYIIMRKADEW-FQEVSTJZSA-N
MW480.02 g/mol
LogP2.76
Rot. Bonds4

About 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 90137859) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID90137859
Molecular FormulaC20H22ClN5O3S2
Molecular Weight480.02 g/mol
Exact Mass479.09
IUPAC Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3cnn4ccccc34)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H22ClN5O3S2/c1-19(2)18(22)25-20(3,11-31(19,28)29)16-13(21)8-15(30-16)17(27)23-9-12-10-24-26-7-5-4-6-14(12)26/h4-8,10H,9,11H2,1-3H3,(H2,22,25)(H,23,27)/t20-/m0/s1
InChIKeyJNGKYIIMRKADEW-FQEVSTJZSA-N
XLogP2.76
TPSA118.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 90137859) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3cnn4ccccc34)cc2Cl)CS1(=O)=O.
What is the InChIKey of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is JNGKYIIMRKADEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22ClN5O3S2/c1-19(2)18(22)25-20(3,11-31(19,28)29)16-13(21)8-15(30-16)17(27)23-9-12-10-24-26-7-5-4-6-14(12)26/h4-8,10H,9,11H2,1-3H3,(H2,22,25)(H,23,27)/t20-/m0/s1.
What are the key properties of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide?
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 480.02 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 90137859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).