(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate

C21H25ClN4O4S — CID 69478069

IUPAC(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)ccc1N1CCN(C)CC1=O
InChIInChI=1S/C21H25ClN4O4S/c1-13-11-14(5-6-15(13)26-10-9-25(4)12-17(26)27)23-19(28)21(2,3)24-20(29)30-18-8-7-16(22)31-18/h5-8,11H,9-10,12H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyLMRNDIMDQLPBFA-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.49
Rot. Bonds5

About (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate

(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 69478069) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID69478069
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)ccc1N1CCN(C)CC1=O
InChIInChI=1S/C21H25ClN4O4S/c1-13-11-14(5-6-15(13)26-10-9-25(4)12-17(26)27)23-19(28)21(2,3)24-20(29)30-18-8-7-16(22)31-18/h5-8,11H,9-10,12H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyLMRNDIMDQLPBFA-UHFFFAOYSA-N
XLogP3.49
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 90760184
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
(5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate
CID 69491165
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91271888
methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
CID 91470982
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-chlorothiophen-2-yl) N-[2-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-2-oxo-1-phenylethyl]carbamate
CID 91492676
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 87407318
2-(4-chlorophenoxy)-2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 17494787
4-[[2-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoyl]amino]-2-methylbenzoic acid
CID 68637770

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 69478069) is (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate is Cc1cc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)ccc1N1CCN(C)CC1=O.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LMRNDIMDQLPBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-13-11-14(5-6-15(13)26-10-9-25(4)12-17(26)27)23-19(28)21(2,3)24-20(29)30-18-8-7-16(22)31-18/h5-8,11H,9-10,12H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 464.98 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69478069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).