N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C20H27ClN4O3S — CID 93305207

IUPACN-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)CCN(CCOC)C(=O)c1csc(Nc2ccccc2Cl)n1
InChIInChI=1S/C20H27ClN4O3S/c1-4-14(2)22-18(26)9-10-25(11-12-28-3)19(27)17-13-29-20(24-17)23-16-8-6-5-7-15(16)21/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,26)(H,23,24)/t14-/m1/s1
InChIKeyVKDJYYZZJLCCFU-CQSZACIVSA-N
MW438.98 g/mol
LogP3.93
Rot. Bonds11

About N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 93305207) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID93305207
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC NameN-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)CCN(CCOC)C(=O)c1csc(Nc2ccccc2Cl)n1
InChIInChI=1S/C20H27ClN4O3S/c1-4-14(2)22-18(26)9-10-25(11-12-28-3)19(27)17-13-29-20(24-17)23-16-8-6-5-7-15(16)21/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,26)(H,23,24)/t14-/m1/s1
InChIKeyVKDJYYZZJLCCFU-CQSZACIVSA-N
XLogP3.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxopropyl]-2-(2,5-dichloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 83281447
3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid
CID 42813689
2-(2-chloroanilino)-N-cyclopropyl-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813493
2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 46137274
2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46137280
N-benzyl-2-(2-chloroanilino)-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 5222692
2-anilino-N-(2-methoxyethyl)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813370
N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 46137337
2-benzamido-N,N-bis(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16914887
2-(2-chloroanilino)-N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 42813666
2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46136247
2-(2-chloroanilino)-N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 42813506

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 93305207) is N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is CC[C@@H](C)NC(=O)CCN(CCOC)C(=O)c1csc(Nc2ccccc2Cl)n1.
What is the InChIKey of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VKDJYYZZJLCCFU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-4-14(2)22-18(26)9-10-25(11-12-28-3)19(27)17-13-29-20(24-17)23-16-8-6-5-7-15(16)21/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,26)(H,23,24)/t14-/m1/s1.
What are the key properties of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 438.98 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93305207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).