2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C29H28FN5O5S — CID 170159988

IUPAC2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCOc1cccc(N(C)C(=O)COc2ccc(C(=O)c3sc(N(c4ccc(F)cc4)C(C)C(N)=O)nc3N)cc2)c1
InChIInChI=1S/C29H28FN5O5S/c1-17(28(32)38)35(20-11-9-19(30)10-12-20)29-33-27(31)26(41-29)25(37)18-7-13-22(14-8-18)40-16-24(36)34(2)21-5-4-6-23(15-21)39-3/h4-15,17H,16,31H2,1-3H3,(H2,32,38)
InChIKeyVCWKIVWXYLFHAL-UHFFFAOYSA-N
MW577.64 g/mol
LogP4.16
Rot. Bonds11

About 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 170159988) has the molecular formula C29H28FN5O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID170159988
Molecular FormulaC29H28FN5O5S
Molecular Weight577.64 g/mol
Exact Mass577.18
IUPAC Name2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCOc1cccc(N(C)C(=O)COc2ccc(C(=O)c3sc(N(c4ccc(F)cc4)C(C)C(N)=O)nc3N)cc2)c1
InChIInChI=1S/C29H28FN5O5S/c1-17(28(32)38)35(20-11-9-19(30)10-12-20)29-33-27(31)26(41-29)25(37)18-7-13-22(14-8-18)40-16-24(36)34(2)21-5-4-6-23(15-21)39-3/h4-15,17H,16,31H2,1-3H3,(H2,32,38)
InChIKeyVCWKIVWXYLFHAL-UHFFFAOYSA-N
XLogP4.16
TPSA141.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792693
(2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175868443
ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 167436469
(2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175860278
2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792680
(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849702
2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
CID 166792590
2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792767
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792768
2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792514
2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792542
2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide
CID 166792753

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 170159988) is 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is COc1cccc(N(C)C(=O)COc2ccc(C(=O)c3sc(N(c4ccc(F)cc4)C(C)C(N)=O)nc3N)cc2)c1.
What is the InChIKey of 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is VCWKIVWXYLFHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5S/c1-17(28(32)38)35(20-11-9-19(30)10-12-20)29-33-27(31)26(41-29)25(37)18-7-13-22(14-8-18)40-16-24(36)34(2)21-5-4-6-23(15-21)39-3/h4-15,17H,16,31H2,1-3H3,(H2,32,38).
What are the key properties of 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 577.64 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 170159988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).