7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide

C29H36N4O7S2 — CID 22276964

IUPAC7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide
SMILESCCCNC(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C29H36N4O7S2/c1-2-13-31-28(35)33-14-12-29(42(36,37)17-15-33,18-26(34)32-40-27-5-3-4-16-38-27)25-11-10-24(41-25)22-8-6-21(7-9-22)23-19-30-20-39-23/h6-11,19-20,27H,2-5,12-18H2,1H3,(H,31,35)(H,32,34)
InChIKeyIWQDBEQBKFMOOV-UHFFFAOYSA-N
MW616.76 g/mol
LogP4.47
Rot. Bonds9

About 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide

7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide (PubChem CID 22276964) has the molecular formula C29H36N4O7S2 and a molecular weight of 616.76 g/mol. Its IUPAC name is 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide
PubChem CID22276964
Molecular FormulaC29H36N4O7S2
Molecular Weight616.76 g/mol
Exact Mass616.20
IUPAC Name7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide
SMILESCCCNC(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C29H36N4O7S2/c1-2-13-31-28(35)33-14-12-29(42(36,37)17-15-33,18-26(34)32-40-27-5-3-4-16-38-27)25-11-10-24(41-25)22-8-6-21(7-9-22)23-19-30-20-39-23/h6-11,19-20,27H,2-5,12-18H2,1H3,(H,31,35)(H,32,34)
InChIKeyIWQDBEQBKFMOOV-UHFFFAOYSA-N
XLogP4.47
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide (CID 22276964) is 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide is CCCNC(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1.
What is the InChIKey of 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide?
The InChIKey is IWQDBEQBKFMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7S2/c1-2-13-31-28(35)33-14-12-29(42(36,37)17-15-33,18-26(34)32-40-27-5-3-4-16-38-27)25-11-10-24(41-25)22-8-6-21(7-9-22)23-19-30-20-39-23/h6-11,19-20,27H,2-5,12-18H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide?
7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide has a molecular weight of 616.76 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-N-propyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 22276964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).