N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline

C22H28N4S — CID 125056308

IUPACN,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(N(CC)CC)cc3)N21
InChIInChI=1S/C22H28N4S/c1-4-17-15-27-22-24-20(19-9-7-8-14-23-19)21(26(17)22)16-10-12-18(13-11-16)25(5-2)6-3/h7-14,17,20-21H,4-6,15H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyVJKXSGDNWXCDNU-QMMLZNLJSA-N
MW380.56 g/mol
LogP4.91
Rot. Bonds6

About N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline

N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline (PubChem CID 125056308) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline
PubChem CID125056308
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC NameN,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(N(CC)CC)cc3)N21
InChIInChI=1S/C22H28N4S/c1-4-17-15-27-22-24-20(19-9-7-8-14-23-19)21(26(17)22)16-10-12-18(13-11-16)25(5-2)6-3/h7-14,17,20-21H,4-6,15H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyVJKXSGDNWXCDNU-QMMLZNLJSA-N
XLogP4.91
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline?
The IUPAC name of N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline (CID 125056308) is N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline is CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(N(CC)CC)cc3)N21.
What is the InChIKey of N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline?
The InChIKey is VJKXSGDNWXCDNU-QMMLZNLJSA-N. The full InChI is InChI=1S/C22H28N4S/c1-4-17-15-27-22-24-20(19-9-7-8-14-23-19)21(26(17)22)16-10-12-18(13-11-16)25(5-2)6-3/h7-14,17,20-21H,4-6,15H2,1-3H3/t17-,20+,21+/m1/s1.
What are the key properties of N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline?
N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline has a molecular weight of 380.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline is sourced from PubChem (CID 125056308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).