[4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C22H28N4O2S — CID 131652583

IUPAC[4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2nc3c(s2)N(CC2CC2)C(C(=O)N2CCN(C)CC2)C3)c1
InChIInChI=1S/C22H28N4O2S/c1-24-8-10-25(11-9-24)21(27)19-13-18-22(26(19)14-15-6-7-15)29-20(23-18)16-4-3-5-17(12-16)28-2/h3-5,12,15,19H,6-11,13-14H2,1-2H3
InChIKeyYMTWNRTUPZZVEJ-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.73
Rot. Bonds5

About [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 131652583) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID131652583
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name[4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2nc3c(s2)N(CC2CC2)C(C(=O)N2CCN(C)CC2)C3)c1
InChIInChI=1S/C22H28N4O2S/c1-24-8-10-25(11-9-24)21(27)19-13-18-22(26(19)14-15-6-7-15)29-20(23-18)16-4-3-5-17(12-16)28-2/h3-5,12,15,19H,6-11,13-14H2,1-2H3
InChIKeyYMTWNRTUPZZVEJ-UHFFFAOYSA-N
XLogP2.73
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyphenyl)-4-propan-2-yl-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 134075272
N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-propan-2-yl-5,6-dihydropyrrolo[3,2-d][1,3]thiazole-5-carboxamide
CID 131654206
2-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-propan-2-yl-5,6-dihydropyrrolo[3,2-d][1,3]thiazole-5-carboxamide
CID 134080055
4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid
CID 135095144
2-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 29044561
4-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]imidazol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 146041903
2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 55032419
ethyl 4-[[2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetyl]amino]piperidine-1-carboxylate
CID 110316727
1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 56922790
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336353
[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 110391856
N-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 53060372

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 131652583) is [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(-c2nc3c(s2)N(CC2CC2)C(C(=O)N2CCN(C)CC2)C3)c1.
What is the InChIKey of [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YMTWNRTUPZZVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-24-8-10-25(11-9-24)21(27)19-13-18-22(26(19)14-15-6-7-15)29-20(23-18)16-4-3-5-17(12-16)28-2/h3-5,12,15,19H,6-11,13-14H2,1-2H3.
What are the key properties of [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-2-(3-methoxyphenyl)-5,6-dihydropyrrolo[3,2-d][1,3]thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 131652583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).