(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide

C21H23N3O4S — CID 95794953

IUPAC(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@@H](C)C(=O)Nc3nccs3)CC1)O2
InChIInChI=1S/C21H23N3O4S/c1-13-3-4-17-15(11-13)16(25)12-21(28-17)6-5-18(26)24(9-7-21)14(2)19(27)23-20-22-8-10-29-20/h3-4,8,10-11,14H,5-7,9,12H2,1-2H3,(H,22,23,27)/t14-,21-/m0/s1
InChIKeyRZTDMDQTBPZNMN-QKKBWIMNSA-N
MW413.50 g/mol
LogP3.20
Rot. Bonds3

About (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 95794953) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID95794953
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@@H](C)C(=O)Nc3nccs3)CC1)O2
InChIInChI=1S/C21H23N3O4S/c1-13-3-4-17-15(11-13)16(25)12-21(28-17)6-5-18(26)24(9-7-21)14(2)19(27)23-20-22-8-10-29-20/h3-4,8,10-11,14H,5-7,9,12H2,1-2H3,(H,22,23,27)/t14-,21-/m0/s1
InChIKeyRZTDMDQTBPZNMN-QKKBWIMNSA-N
XLogP3.20
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 110213149
(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794972
(2R)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794974
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794999
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 124827507
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 110213157
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
CID 110213097
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
CID 110213089
(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124909966
(1'R,2R,5'R,6'R)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 95794953) is (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide is Cc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@@H](C)C(=O)Nc3nccs3)CC1)O2.
What is the InChIKey of (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is RZTDMDQTBPZNMN-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-3-4-17-15(11-13)16(25)12-21(28-17)6-5-18(26)24(9-7-21)14(2)19(27)23-20-22-8-10-29-20/h3-4,8,10-11,14H,5-7,9,12H2,1-2H3,(H,22,23,27)/t14-,21-/m0/s1.
What are the key properties of (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 95794953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).