1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol

C27H37N5OS — CID 70823584

IUPAC1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1c(C(C)C)cc2cccnc2c1N1CCCN(Cc2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C27H37N5OS/c1-19(2)24-16-21-6-4-9-28-25(21)26(20(24)3)31-11-5-10-30(14-15-31)17-22-18-34-27(29-22)32-12-7-23(33)8-13-32/h4,6,9,16,18-19,23,33H,5,7-8,10-15,17H2,1-3H3
InChIKeyKBHHTSWFZLMVPC-UHFFFAOYSA-N
MW479.69 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol

1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 70823584) has the molecular formula C27H37N5OS and a molecular weight of 479.69 g/mol. Its IUPAC name is 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
PubChem CID70823584
Molecular FormulaC27H37N5OS
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Name1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1c(C(C)C)cc2cccnc2c1N1CCCN(Cc2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C27H37N5OS/c1-19(2)24-16-21-6-4-9-28-25(21)26(20(24)3)31-11-5-10-30(14-15-31)17-22-18-34-27(29-22)32-12-7-23(33)8-13-32/h4,6,9,16,18-19,23,33H,5,7-8,10-15,17H2,1-3H3
InChIKeyKBHHTSWFZLMVPC-UHFFFAOYSA-N
XLogP4.80
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 70823584) is 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol is Cc1c(C(C)C)cc2cccnc2c1N1CCCN(Cc2csc(N3CCC(O)CC3)n2)CC1.
What is the InChIKey of 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The InChIKey is KBHHTSWFZLMVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5OS/c1-19(2)24-16-21-6-4-9-28-25(21)26(20(24)3)31-11-5-10-30(14-15-31)17-22-18-34-27(29-22)32-12-7-23(33)8-13-32/h4,6,9,16,18-19,23,33H,5,7-8,10-15,17H2,1-3H3.
What are the key properties of 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol has a molecular weight of 479.69 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 70823584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).