1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea

C25H21N5OS — CID 167463830

IUPAC1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea
SMILESN#Cc1ccccc1CN1CCSc2cc(NC(=O)Nc3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C25H21N5OS/c26-14-17-5-1-2-6-18(17)16-30-11-12-32-24-13-19(9-10-23(24)30)28-25(31)29-22-15-27-21-8-4-3-7-20(21)22/h1-10,13,15,27H,11-12,16H2,(H2,28,29,31)
InChIKeyMKQRNEVRTVRFSG-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.80
Rot. Bonds4

About 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea

1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea (PubChem CID 167463830) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea
PubChem CID167463830
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea
SMILESN#Cc1ccccc1CN1CCSc2cc(NC(=O)Nc3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C25H21N5OS/c26-14-17-5-1-2-6-18(17)16-30-11-12-32-24-13-19(9-10-23(24)30)28-25(31)29-22-15-27-21-8-4-3-7-20(21)22/h1-10,13,15,27H,11-12,16H2,(H2,28,29,31)
InChIKeyMKQRNEVRTVRFSG-UHFFFAOYSA-N
XLogP5.80
TPSA83.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
CID 156871891
1-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)urea
CID 7616079
1-(6-cyano-3-pyridinyl)-3-(1H-indol-3-yl)urea
CID 121264494
1-(3-chloro-4-fluorophenyl)-3-(1H-indol-3-yl)urea
CID 7616069
1-(1-benzyl-3,4-dimethyl-2-oxo-4H-quinazolin-7-yl)-3-(1H-indol-3-yl)urea
CID 175586403
1-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-3-(1H-indol-3-yl)urea
CID 156574323
1-ethyl-3-(1H-indol-3-yl)urea
CID 7615926
N-(2-cyanophenyl)-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 113109794
N-(3-cyanophenyl)-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 8591940
N-(2-cyanophenyl)-3-(1H-indol-3-yl)propanamide
CID 110864691
1-benzyl-3-(1H-indol-3-yl)urea
CID 7615984
N-(1H-indol-3-yl)pyrrolidine-1-carboxamide
CID 7615879

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea?
The IUPAC name of 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea (CID 167463830) is 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea.
What is the SMILES notation for 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea?
The canonical SMILES for 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea is N#Cc1ccccc1CN1CCSc2cc(NC(=O)Nc3c[nH]c4ccccc34)ccc21.
What is the InChIKey of 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea?
The InChIKey is MKQRNEVRTVRFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c26-14-17-5-1-2-6-18(17)16-30-11-12-32-24-13-19(9-10-23(24)30)28-25(31)29-22-15-27-21-8-4-3-7-20(21)22/h1-10,13,15,27H,11-12,16H2,(H2,28,29,31).
What are the key properties of 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea?
1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea has a molecular weight of 439.54 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea is sourced from PubChem (CID 167463830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).