4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide

C21H29N5O4S — CID 90791520

IUPAC4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide
SMILESCOC(c1ccc(C(N)=O)cc1)c1sc(NC(=O)NCCC(=O)NC(C)(C)C)nc1C
InChIInChI=1S/C21H29N5O4S/c1-12-17(16(30-5)13-6-8-14(9-7-13)18(22)28)31-20(24-12)25-19(29)23-11-10-15(27)26-21(2,3)4/h6-9,16H,10-11H2,1-5H3,(H2,22,28)(H,26,27)(H2,23,24,25,29)
InChIKeyZHZUNNJCZGEADM-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.71
Rot. Bonds8

About 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide

4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide (PubChem CID 90791520) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide.

Molecular Properties

Compound Name4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide
PubChem CID90791520
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide
SMILESCOC(c1ccc(C(N)=O)cc1)c1sc(NC(=O)NCCC(=O)NC(C)(C)C)nc1C
InChIInChI=1S/C21H29N5O4S/c1-12-17(16(30-5)13-6-8-14(9-7-13)18(22)28)31-20(24-12)25-19(29)23-11-10-15(27)26-21(2,3)4/h6-9,16H,10-11H2,1-5H3,(H2,22,28)(H,26,27)(H2,23,24,25,29)
InChIKeyZHZUNNJCZGEADM-UHFFFAOYSA-N
XLogP2.71
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide?
The IUPAC name of 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide (CID 90791520) is 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide.
What is the SMILES notation for 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide?
The canonical SMILES for 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide is COC(c1ccc(C(N)=O)cc1)c1sc(NC(=O)NCCC(=O)NC(C)(C)C)nc1C.
What is the InChIKey of 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide?
The InChIKey is ZHZUNNJCZGEADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-12-17(16(30-5)13-6-8-14(9-7-13)18(22)28)31-20(24-12)25-19(29)23-11-10-15(27)26-21(2,3)4/h6-9,16H,10-11H2,1-5H3,(H2,22,28)(H,26,27)(H2,23,24,25,29).
What are the key properties of 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide?
4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide is sourced from PubChem (CID 90791520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).