N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide

C20H26BrN5OS2 — CID 2877527

IUPACN-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(N(CC)CC)cc3)n2)s1
InChIInChI=1S/C20H25N5OS2.BrH/c1-5-17(26)24-20-21-13(4)18(28-20)16-12-27-19(23-16)22-14-8-10-15(11-9-14)25(6-2)7-3;/h8-12H,5-7H2,1-4H3,(H,22,23)(H,21,24,26);1H
InChIKeyOMQNHFDEMCSNCY-UHFFFAOYSA-N
MW496.50 g/mol
LogP6.09
Rot. Bonds8

About N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide

N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide (PubChem CID 2877527) has the molecular formula C20H26BrN5OS2 and a molecular weight of 496.50 g/mol. Its IUPAC name is N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide.

Molecular Properties

Compound NameN-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
PubChem CID2877527
Molecular FormulaC20H26BrN5OS2
Molecular Weight496.50 g/mol
Exact Mass495.08
IUPAC NameN-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(N(CC)CC)cc3)n2)s1
InChIInChI=1S/C20H25N5OS2.BrH/c1-5-17(26)24-20-21-13(4)18(28-20)16-12-27-19(23-16)22-14-8-10-15(11-9-14)25(6-2)7-3;/h8-12H,5-7H2,1-4H3,(H,22,23)(H,21,24,26);1H
InChIKeyOMQNHFDEMCSNCY-UHFFFAOYSA-N
XLogP6.09
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 87682710
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N-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-bromoacetamide
CID 155567806
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N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
The IUPAC name of N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide (CID 2877527) is N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide.
What is the SMILES notation for N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
The canonical SMILES for N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide is Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(N(CC)CC)cc3)n2)s1.
What is the InChIKey of N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
The InChIKey is OMQNHFDEMCSNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2.BrH/c1-5-17(26)24-20-21-13(4)18(28-20)16-12-27-19(23-16)22-14-8-10-15(11-9-14)25(6-2)7-3;/h8-12H,5-7H2,1-4H3,(H,22,23)(H,21,24,26);1H.
What are the key properties of N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide has a molecular weight of 496.50 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide is sourced from PubChem (CID 2877527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).