4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide

C20H25BrN4O2S — CID 43004968

IUPAC4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCC1CCN(Cc2csc(NC(=O)CCNC(=O)c3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C20H25BrN4O2S/c1-14-7-10-25(11-8-14)12-17-13-28-20(23-17)24-18(26)6-9-22-19(27)15-2-4-16(21)5-3-15/h2-5,13-14H,6-12H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyXATCBFNLEGCBKN-UHFFFAOYSA-N
MW465.42 g/mol
LogP3.90
Rot. Bonds7

About 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 43004968) has the molecular formula C20H25BrN4O2S and a molecular weight of 465.42 g/mol. Its IUPAC name is 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID43004968
Molecular FormulaC20H25BrN4O2S
Molecular Weight465.42 g/mol
Exact Mass464.09
IUPAC Name4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCC1CCN(Cc2csc(NC(=O)CCNC(=O)c3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C20H25BrN4O2S/c1-14-7-10-25(11-8-14)12-17-13-28-20(23-17)24-18(26)6-9-22-19(27)15-2-4-16(21)5-3-15/h2-5,13-14H,6-12H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyXATCBFNLEGCBKN-UHFFFAOYSA-N
XLogP3.90
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[3-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 31005479
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420
N-[2-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 26130496
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 30186300
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 24610954
N-[2-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 26130484
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-thiophen-2-ylbutanamide
CID 30185272
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 30186524
2-(ethylamino)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 71864106
4-chloro-N-[4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 30547785
tert-butyl N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 26130593
3-[(3-chlorophenyl)sulfonylamino]-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 30186906

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 43004968) is 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide is CC1CCN(Cc2csc(NC(=O)CCNC(=O)c3ccc(Br)cc3)n2)CC1.
What is the InChIKey of 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is XATCBFNLEGCBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2S/c1-14-7-10-25(11-8-14)12-17-13-28-20(23-17)24-18(26)6-9-22-19(27)15-2-4-16(21)5-3-15/h2-5,13-14H,6-12H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 465.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 43004968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).