N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C22H24N4O2S — CID 138572264

IUPACN-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(CN3CCS(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H24N4O2S/c27-22(17-5-6-17)25-20-13-19(18-7-8-23-21(18)24-20)16-3-1-15(2-4-16)14-26-9-11-29(28)12-10-26/h1-4,7-8,13,17H,5-6,9-12,14H2,(H2,23,24,25,27)
InChIKeyBXPHSTIDVFPSMX-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.14
Rot. Bonds5

About N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138572264) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138572264
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(CN3CCS(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H24N4O2S/c27-22(17-5-6-17)25-20-13-19(18-7-8-23-21(18)24-20)16-3-1-15(2-4-16)14-26-9-11-29(28)12-10-26/h1-4,7-8,13,17H,5-6,9-12,14H2,(H2,23,24,25,27)
InChIKeyBXPHSTIDVFPSMX-UHFFFAOYSA-N
XLogP3.14
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
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N-[4-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
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N-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
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N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
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N-[4-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560864
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
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CID 145128203
N-[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560689
N-[4-[4-[[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560779
4-[4-[(6-chloro-3-pyridinyl)-sulfinoamino]phenyl]-6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridine
CID 175062717
N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572574
N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560831

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138572264) is N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2ccc(CN3CCS(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is BXPHSTIDVFPSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-22(17-5-6-17)25-20-13-19(18-7-8-23-21(18)24-20)16-3-1-15(2-4-16)14-26-9-11-29(28)12-10-26/h1-4,7-8,13,17H,5-6,9-12,14H2,(H2,23,24,25,27).
What are the key properties of N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138572264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).