8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine

C22H19ClN4S — CID 163430651

IUPAC8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine
SMILESC=C(C)Nc1nc2c(s1)-c1nc(-c3cc(C#CCC)ccc3Cl)ncc1CC2
InChIInChI=1S/C22H19ClN4S/c1-4-5-6-14-7-9-17(23)16(11-14)21-24-12-15-8-10-18-20(19(15)27-21)28-22(26-18)25-13(2)3/h7,9,11-12H,2,4,8,10H2,1,3H3,(H,25,26)
InChIKeyAQEROOIDSVNMRL-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.73
Rot. Bonds3

About 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine

8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine (PubChem CID 163430651) has the molecular formula C22H19ClN4S and a molecular weight of 406.94 g/mol. Its IUPAC name is 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine.

Molecular Properties

Compound Name8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine
PubChem CID163430651
Molecular FormulaC22H19ClN4S
Molecular Weight406.94 g/mol
Exact Mass406.10
IUPAC Name8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine
SMILESC=C(C)Nc1nc2c(s1)-c1nc(-c3cc(C#CCC)ccc3Cl)ncc1CC2
InChIInChI=1S/C22H19ClN4S/c1-4-5-6-14-7-9-17(23)16(11-14)21-24-12-15-8-10-18-20(19(15)27-21)28-22(26-18)25-13(2)3/h7,9,11-12H,2,4,8,10H2,1,3H3,(H,25,26)
InChIKeyAQEROOIDSVNMRL-UHFFFAOYSA-N
XLogP5.73
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide
CID 89059781
1-[8-(2-chloro-3-fluorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-propan-2-ylurea
CID 24876933
4-methyl-N-(8-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)piperazine-1-carboxamide
CID 158615706
N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinolin-2-yl)acetamide;N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide;N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide;bis(N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide)
CID 158936616
N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
CID 11716208
1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone
CID 87365733
N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87503105
N-[2-(2-chlorobenzoyl)-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide
CID 11574305
4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide
CID 58265641
N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)imidazole-1-carboxamide
CID 86649527
N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide
CID 87365363
N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265573

Frequently Asked Questions

What is the IUPAC name of 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine?
The IUPAC name of 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine (CID 163430651) is 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine.
What is the SMILES notation for 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine?
The canonical SMILES for 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine is C=C(C)Nc1nc2c(s1)-c1nc(-c3cc(C#CCC)ccc3Cl)ncc1CC2.
What is the InChIKey of 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine?
The InChIKey is AQEROOIDSVNMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4S/c1-4-5-6-14-7-9-17(23)16(11-14)21-24-12-15-8-10-18-20(19(15)27-21)28-22(26-18)25-13(2)3/h7,9,11-12H,2,4,8,10H2,1,3H3,(H,25,26).
What are the key properties of 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine?
8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine has a molecular weight of 406.94 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-but-1-ynyl-2-chlorophenyl)-N-prop-1-en-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine is sourced from PubChem (CID 163430651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).