N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C31H38N8O4S2 — CID 134540078

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C31H38N8O4S2/c1-4-36(5-2)21(3)19-32-30(40)22-17-25(23-20-33-39-11-8-24(35-29(23)39)27-7-6-14-44-27)34-28(18-22)38-10-9-26(38)31(41)37-12-15-45(42,43)16-13-37/h6-8,11,14,17-18,20-21,26H,4-5,9-10,12-13,15-16,19H2,1-3H3,(H,32,40)/t21-,26-/m0/s1
InChIKeyHHDOHYXUVMJFDV-LVXARBLLSA-N
MW650.83 g/mol
LogP2.82
Rot. Bonds10

About N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540078) has the molecular formula C31H38N8O4S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540078
Molecular FormulaC31H38N8O4S2
Molecular Weight650.83 g/mol
Exact Mass650.25
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C31H38N8O4S2/c1-4-36(5-2)21(3)19-32-30(40)22-17-25(23-20-33-39-11-8-24(35-29(23)39)27-7-6-14-44-27)34-28(18-22)38-10-9-26(38)31(41)37-12-15-45(42,43)16-13-37/h6-8,11,14,17-18,20-21,26H,4-5,9-10,12-13,15-16,19H2,1-3H3,(H,32,40)/t21-,26-/m0/s1
InChIKeyHHDOHYXUVMJFDV-LVXARBLLSA-N
XLogP2.82
TPSA133.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540078) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is HHDOHYXUVMJFDV-LVXARBLLSA-N. The full InChI is InChI=1S/C31H38N8O4S2/c1-4-36(5-2)21(3)19-32-30(40)22-17-25(23-20-33-39-11-8-24(35-29(23)39)27-7-6-14-44-27)34-28(18-22)38-10-9-26(38)31(41)37-12-15-45(42,43)16-13-37/h6-8,11,14,17-18,20-21,26H,4-5,9-10,12-13,15-16,19H2,1-3H3,(H,32,40)/t21-,26-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 650.83 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).