N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C27H28N6O4S — CID 155524153

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C27H28N6O4S/c1-4-26(34)29-21-15-22(25(37-3)16-24(21)33-11-13-38(35,36)14-12-33)31-27-28-10-9-20(30-27)19-17-32(2)23-8-6-5-7-18(19)23/h4-10,15-17H,1,11-14H2,2-3H3,(H,29,34)(H,28,30,31)
InChIKeyCWVRDKJTAHIYGZ-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.75
Rot. Bonds7

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155524153) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID155524153
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C27H28N6O4S/c1-4-26(34)29-21-15-22(25(37-3)16-24(21)33-11-13-38(35,36)14-12-33)31-27-28-10-9-20(30-27)19-17-32(2)23-8-6-5-7-18(19)23/h4-10,15-17H,1,11-14H2,2-3H3,(H,29,34)(H,28,30,31)
InChIKeyCWVRDKJTAHIYGZ-UHFFFAOYSA-N
XLogP3.75
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155524153) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is CWVRDKJTAHIYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-4-26(34)29-21-15-22(25(37-3)16-24(21)33-11-13-38(35,36)14-12-33)31-27-28-10-9-20(30-27)19-17-32(2)23-8-6-5-7-18(19)23/h4-10,15-17H,1,11-14H2,2-3H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 532.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155524153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).