4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide

C18H21ClFN5O3S — CID 25309962

IUPAC4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN5O3S/c1-8(16(27)23-18(2,3)4)25(9-5-6-11(20)10(19)7-9)17(28)14-12(21)13(15(22)26)24-29-14/h5-8H,21H2,1-4H3,(H2,22,26)(H,23,27)/t8-/m0/s1
InChIKeySGXZZQFEVWPVTI-QMMMGPOBSA-N
MW441.92 g/mol
LogP2.57
Rot. Bonds5

About 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25309962) has the molecular formula C18H21ClFN5O3S and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID25309962
Molecular FormulaC18H21ClFN5O3S
Molecular Weight441.92 g/mol
Exact Mass441.10
IUPAC Name4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN5O3S/c1-8(16(27)23-18(2,3)4)25(9-5-6-11(20)10(19)7-9)17(28)14-12(21)13(15(22)26)24-29-14/h5-8H,21H2,1-4H3,(H2,22,26)(H,23,27)/t8-/m0/s1
InChIKeySGXZZQFEVWPVTI-QMMMGPOBSA-N
XLogP2.57
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177384
4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178817
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40580921
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(4-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25450051
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631799
4-amino-5-N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179021
4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178944
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40601488
4-amino-5-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3745535
4-amino-5-N-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581253
4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179116

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 25309962) is 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is C[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is SGXZZQFEVWPVTI-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H21ClFN5O3S/c1-8(16(27)23-18(2,3)4)25(9-5-6-11(20)10(19)7-9)17(28)14-12(21)13(15(22)26)24-29-14/h5-8H,21H2,1-4H3,(H2,22,26)(H,23,27)/t8-/m0/s1.
What are the key properties of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 441.92 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25309962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).