N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide

C22H22BrN5OS — CID 127045031

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide
SMILESO=C(CCCCCCN=C=S)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5OS/c23-16-6-5-7-17(12-16)28-22-19-13-18(9-10-20(19)25-14-26-22)27-21(29)8-3-1-2-4-11-24-15-30/h5-7,9-10,12-14H,1-4,8,11H2,(H,27,29)(H,25,26,28)
InChIKeyLYUZUCDKXPAHFI-UHFFFAOYSA-N
MW484.42 g/mol
LogP6.13
Rot. Bonds10

About N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide (PubChem CID 127045031) has the molecular formula C22H22BrN5OS and a molecular weight of 484.42 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide
PubChem CID127045031
Molecular FormulaC22H22BrN5OS
Molecular Weight484.42 g/mol
Exact Mass483.07
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide
SMILESO=C(CCCCCCN=C=S)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5OS/c23-16-6-5-7-17(12-16)28-22-19-13-18(9-10-20(19)25-14-26-22)27-21(29)8-3-1-2-4-11-24-15-30/h5-7,9-10,12-14H,1-4,8,11H2,(H,27,29)(H,25,26,28)
InChIKeyLYUZUCDKXPAHFI-UHFFFAOYSA-N
XLogP6.13
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962
N-(3-bromophenyl)heptanamide
CID 4596383
(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
CID 46937083
N-[4-[3-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276
4-N-(3-bromophenyl)-6-N-butan-2-ylquinazoline-4,6-diamine
CID 152645355

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide (CID 127045031) is N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide is O=C(CCCCCCN=C=S)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide?
The InChIKey is LYUZUCDKXPAHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5OS/c23-16-6-5-7-17(12-16)28-22-19-13-18(9-10-20(19)25-14-26-22)27-21(29)8-3-1-2-4-11-24-15-30/h5-7,9-10,12-14H,1-4,8,11H2,(H,27,29)(H,25,26,28).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide has a molecular weight of 484.42 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide is sourced from PubChem (CID 127045031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).