tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C26H27N5O4S — CID 42605642

IUPACtert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2nc(-c3cc4ccccc4o3)cs2)CC1
InChIInChI=1S/C26H27N5O4S/c1-26(2,3)35-25(33)31-12-10-30(11-13-31)20-8-9-27-15-18(20)28-23(32)24-29-19(16-36-24)22-14-17-6-4-5-7-21(17)34-22/h4-9,14-16H,10-13H2,1-3H3,(H,28,32)
InChIKeyMEDVZJSQWPRUJP-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 42605642) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID42605642
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Nametert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2nc(-c3cc4ccccc4o3)cs2)CC1
InChIInChI=1S/C26H27N5O4S/c1-26(2,3)35-25(33)31-12-10-30(11-13-31)20-8-9-27-15-18(20)28-23(32)24-29-19(16-36-24)22-14-17-6-4-5-7-21(17)34-22/h4-9,14-16H,10-13H2,1-3H3,(H,28,32)
InChIKeyMEDVZJSQWPRUJP-UHFFFAOYSA-N
XLogP5.26
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 42605642) is tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2nc(-c3cc4ccccc4o3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MEDVZJSQWPRUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-26(2,3)35-25(33)31-12-10-30(11-13-31)20-8-9-27-15-18(20)28-23(32)24-29-19(16-36-24)22-14-17-6-4-5-7-21(17)34-22/h4-9,14-16H,10-13H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(1-benzofuran-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 42605642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).