(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide

C20H28FN5O2S — CID 52919943

IUPAC(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide
SMILESCCN(CC)[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H28FN5O2S/c1-4-26(5-2)13(3)18(27)25-17(10-14-7-6-8-15(21)9-14)19(28)23-11-16-12-24-20(22)29-16/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H2,22,24)(H,23,28)(H,25,27)/t13-,17-/m0/s1
InChIKeyKNQJFESGDHFRJP-GUYCJALGSA-N
MW421.54 g/mol
LogP1.94
Rot. Bonds10

About (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide

(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide (PubChem CID 52919943) has the molecular formula C20H28FN5O2S and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide
PubChem CID52919943
Molecular FormulaC20H28FN5O2S
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Name(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide
SMILESCCN(CC)[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H28FN5O2S/c1-4-26(5-2)13(3)18(27)25-17(10-14-7-6-8-15(21)9-14)19(28)23-11-16-12-24-20(22)29-16/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H2,22,24)(H,23,28)(H,25,27)/t13-,17-/m0/s1
InChIKeyKNQJFESGDHFRJP-GUYCJALGSA-N
XLogP1.94
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide (CID 52919943) is (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide is CCN(CC)[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1cnc(N)s1.
What is the InChIKey of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide?
The InChIKey is KNQJFESGDHFRJP-GUYCJALGSA-N. The full InChI is InChI=1S/C20H28FN5O2S/c1-4-26(5-2)13(3)18(27)25-17(10-14-7-6-8-15(21)9-14)19(28)23-11-16-12-24-20(22)29-16/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H2,22,24)(H,23,28)(H,25,27)/t13-,17-/m0/s1.
What are the key properties of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide?
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide has a molecular weight of 421.54 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 52919943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).