N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide

C20H28N6OS — CID 111077709

IUPACN-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C20H28N6OS/c1-15(2)12-18(27)24-17-5-3-4-16(13-17)14-23-19(21)25-7-9-26(10-8-25)20-22-6-11-28-20/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H2,21,23)(H,24,27)
InChIKeyUDOAOWBJRMUVRG-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.76
Rot. Bonds6

About N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide

N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 111077709) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID111077709
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC NameN-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C20H28N6OS/c1-15(2)12-18(27)24-17-5-3-4-16(13-17)14-23-19(21)25-7-9-26(10-8-25)20-22-6-11-28-20/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H2,21,23)(H,24,27)
InChIKeyUDOAOWBJRMUVRG-UHFFFAOYSA-N
XLogP2.76
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide (CID 111077709) is N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1.
What is the InChIKey of N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is UDOAOWBJRMUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-15(2)12-18(27)24-17-5-3-4-16(13-17)14-23-19(21)25-7-9-26(10-8-25)20-22-6-11-28-20/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H2,21,23)(H,24,27).
What are the key properties of N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 400.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 111077709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).