N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide

C19H23ClN6OS — CID 47065523

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)NCCNc2nc3ccccc3s2)n1
InChIInChI=1S/C19H23ClN6OS/c1-3-4-11-26(2)18-23-12-13(20)16(25-18)17(27)21-9-10-22-19-24-14-7-5-6-8-15(14)28-19/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,27)(H,22,24)
InChIKeyRXNYGTCGIARZMC-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.82
Rot. Bonds9

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide (PubChem CID 47065523) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide
PubChem CID47065523
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)NCCNc2nc3ccccc3s2)n1
InChIInChI=1S/C19H23ClN6OS/c1-3-4-11-26(2)18-23-12-13(20)16(25-18)17(27)21-9-10-22-19-24-14-7-5-6-8-15(14)28-19/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,27)(H,22,24)
InChIKeyRXNYGTCGIARZMC-UHFFFAOYSA-N
XLogP3.82
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
CID 56546359
2-[butyl(methyl)amino]-5-chloro-N-(2-imidazol-1-ylethyl)pyrimidine-4-carboxamide
CID 47061765
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]pyrazine-2-carboxamide
CID 47027909
N-(1,3-benzothiazol-2-yl)-3-[butyl(methyl)amino]propanamide
CID 108806837
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103721021

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide (CID 47065523) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide is CCCCN(C)c1ncc(Cl)c(C(=O)NCCNc2nc3ccccc3s2)n1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide?
The InChIKey is RXNYGTCGIARZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-3-4-11-26(2)18-23-12-13(20)16(25-18)17(27)21-9-10-22-19-24-14-7-5-6-8-15(14)28-19/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,27)(H,22,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide is sourced from PubChem (CID 47065523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).