tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C19H23N7O3S — CID 59496775

IUPACtert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)Nc3ccc4n[nH]nc4c3)cs2)CC1
InChIInChI=1S/C19H23N7O3S/c1-19(2,3)29-18(28)26-8-6-25(7-9-26)17-21-15(11-30-17)16(27)20-12-4-5-13-14(10-12)23-24-22-13/h4-5,10-11H,6-9H2,1-3H3,(H,20,27)(H,22,23,24)
InChIKeyLGEFLOPVOIYYRV-UHFFFAOYSA-N
MW429.51 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 59496775) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID59496775
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Nametert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)Nc3ccc4n[nH]nc4c3)cs2)CC1
InChIInChI=1S/C19H23N7O3S/c1-19(2,3)29-18(28)26-8-6-25(7-9-26)17-21-15(11-30-17)16(27)20-12-4-5-13-14(10-12)23-24-22-13/h4-5,10-11H,6-9H2,1-3H3,(H,20,27)(H,22,23,24)
InChIKeyLGEFLOPVOIYYRV-UHFFFAOYSA-N
XLogP2.72
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
CID 69363856
4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 118250037
tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 71602409
tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
CID 143666047
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
N-(2H-benzotriazol-5-yl)thiadiazole-4-carboxamide
CID 71918391
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
N-(2H-benzotriazol-5-yl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23994094
2-(azetidin-1-yl)-N-phenyl-1,3-thiazole-4-carboxamide
CID 151079036
N-(2H-benzotriazol-5-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 6413470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 59496775) is tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C(=O)Nc3ccc4n[nH]nc4c3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is LGEFLOPVOIYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-19(2,3)29-18(28)26-8-6-25(7-9-26)17-21-15(11-30-17)16(27)20-12-4-5-13-14(10-12)23-24-22-13/h4-5,10-11H,6-9H2,1-3H3,(H,20,27)(H,22,23,24).
What are the key properties of tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59496775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).